2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine

C85H139ClFN23O3 — CID 158375988

IUPAC2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine
SMILESC.CC.CC.CC.CC.CN1CCN(C2=NCCCN2)CC1.CN1CCN(c2ccccn2)CC1.CN1CCN(c2ncccn2)CC1.CN1CCOCC1.Cc1ccc(C(N)=NO)nc1.[H]/N=C(\N)c1ccc(C)c(CC=C)c1.[H]/N=C(\N)c1ccc(C)c(F)c1.[H]/N=C(\N)c1ccc(C)c(OC)c1.[H]/N=C(\N)c1ccc(C)cc1Cl
InChIInChI=1S/C11H14N2.C10H15N3.C9H18N4.C9H14N4.C9H12N2O.C8H9ClN2.C8H9FN2.C7H9N3O.C5H11NO.4C2H6.CH4/c1-3-4-9-7-10(11(12)13)6-5-8(9)2;1-12-6-8-13(9-7-12)10-4-2-3-5-11-10;2*1-12-5-7-13(8-6-12)9-10-3-2-4-11-9;1-6-3-4-7(9(10)11)5-8(6)12-2;1-5-2-3-6(8(10)11)7(9)4-5;1-5-2-3-6(8(10)11)4-7(5)9;1-5-2-3-6(9-4-5)7(8)10-11;1-6-2-4-7-5-3-6;4*1-2;/h3,5-7H,1,4H2,2H3,(H3,12,13);2-5H,6-9H2,1H3;2-8H2,1H3,(H,10,11);2-4H,5-8H2,1H3;3-5H,1-2H3,(H3,10,11);2*2-4H,1H3,(H3,10,11);2-4,11H,1H3,(H2,8,10);2-5H2,1H3;4*1-2H3;1H4
InChIKeyGVEUSQLSKRYEBL-UHFFFAOYSA-N
MW1585.66 g/mol
LogP12.46
Rot. Bonds10

About 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine

2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine (PubChem CID 158375988) has the molecular formula C85H139ClFN23O3 and a molecular weight of 1585.66 g/mol. Its IUPAC name is 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine
PubChem CID158375988
Molecular FormulaC85H139ClFN23O3
Molecular Weight1585.66 g/mol
Exact Mass1584.11
IUPAC Name2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine
SMILESC.CC.CC.CC.CC.CN1CCN(C2=NCCCN2)CC1.CN1CCN(c2ccccn2)CC1.CN1CCN(c2ncccn2)CC1.CN1CCOCC1.Cc1ccc(C(N)=NO)nc1.[H]/N=C(\N)c1ccc(C)c(CC=C)c1.[H]/N=C(\N)c1ccc(C)c(F)c1.[H]/N=C(\N)c1ccc(C)c(OC)c1.[H]/N=C(\N)c1ccc(C)cc1Cl
InChIInChI=1S/C11H14N2.C10H15N3.C9H18N4.C9H14N4.C9H12N2O.C8H9ClN2.C8H9FN2.C7H9N3O.C5H11NO.4C2H6.CH4/c1-3-4-9-7-10(11(12)13)6-5-8(9)2;1-12-6-8-13(9-7-12)10-4-2-3-5-11-10;2*1-12-5-7-13(8-6-12)9-10-3-2-4-11-9;1-6-3-4-7(9(10)11)5-8(6)12-2;1-5-2-3-6(8(10)11)7(9)4-5;1-5-2-3-6(8(10)11)4-7(5)9;1-5-2-3-6(9-4-5)7(8)10-11;1-6-2-4-7-5-3-6;4*1-2;/h3,5-7H,1,4H2,2H3,(H3,12,13);2-5H,6-9H2,1H3;2-8H2,1H3,(H,10,11);2-4H,5-8H2,1H3;3-5H,1-2H3,(H3,10,11);2*2-4H,1H3,(H3,10,11);2-4,11H,1H3,(H2,8,10);2-5H2,1H3;4*1-2H3;1H4
InChIKeyGVEUSQLSKRYEBL-UHFFFAOYSA-N
XLogP12.46
TPSA375.18 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001585.66
LogP ≤ 512.46
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine with MolForge

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Related Compounds

2-[[5-[3-[1-[(6-Amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol
CID 89425146
N-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylazetidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxyphenyl]methyl]-1-pyrimidin-4-ylazetidin-3-amine
CID 146207040
2-[5-[[4-[[2-(5-chloro-2-fluorophenyl)-5-phenoxypyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]methyl]-2-fluorophenyl]-5-phenoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 142902230
N-[2-[5-chloro-3-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 146590535
4-[2-(1-chloro-6-methylisoquinolin-5-yl)oxypyridin-3-yl]-N-methylpyrimidin-2-amine;6-methyl-5-[3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl]oxy-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine
CID 157059233
7-[2-(3-Chloro-4-fluorophenyl)-3-pyridinyl]quinazoline-2,4-diamine;6-[2-[3-(cyclopropylmethoxy)phenyl]-3-pyridinyl]quinazolin-4-amine;7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazoline-2,4-diamine;6-[2-(3-morpholin-4-ylphenyl)-3-pyridinyl]quinazolin-4-amine;6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]quinazolin-4-amine
CID 157416471
CID 158112884
CID 158112884
1-chloro-2-methyl-4-propan-2-ylbenzene;tris(4-chloro-2-methyl-1-propan-2-ylbenzene);cumene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);tris(2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene);5-propan-2-yl-1H-imidazole;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-yl-2-(trifluoromethyl)pyridine
CID 158223644
N-[3,3-bis(4-fluorophenyl)propyl]-4-pyrimidin-2-yloxypiperidine-1-carboxamide;N-[(2-chloro-4-fluorophenyl)methyl]-4-pyrimidin-2-yloxypiperidine-1-carboxamide;N-[2-(4-methoxyphenyl)ethyl]-4-pyrimidin-2-yloxypiperidine-1-carboxamide;N-(naphthalen-1-ylmethyl)-4-pyrimidin-2-yloxypiperidine-1-carboxamide;N-[2-(4-phenylphenyl)ethyl]-4-(pyridin-2-ylmethyl)piperidine-1-carboxamide;N-[(2S)-2-phenylpropyl]-4-pyrimidin-2-yloxypiperidine-1-carboxamide;4-pyrimidin-2-yloxy-N-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxamide;4-pyrimidin-2-yloxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxamide
CID 158926093
7-[2-(3-Chloro-4-fluorophenyl)-3-pyridinyl]quinazoline-2,4-diamine;7-[2-(3-chlorophenyl)-3-pyridinyl]quinazoline-2,4-diamine;7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]quinazoline-2,4-diamine;6-[2-(3-morpholin-4-ylphenyl)-3-pyridinyl]quinazolin-4-amine;6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]quinazolin-4-amine
CID 159394529
4-(3-chloro-4-fluorophenyl)-6-ethylpyrimidin-2-amine;4-(2-chlorophenyl)-6-ethylpyrimidin-2-amine;6-(2,4-difluorophenyl)-4-N-methylpyrimidine-2,4-diamine;4-ethyl-6-(5-fluoro-2-methoxyphenyl)pyrimidin-2-amine;4-ethyl-6-(4-methoxy-3-methylphenyl)pyrimidin-2-amine;4-ethyl-6-pyridin-2-ylpyrimidin-2-amine;4-ethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 160061861
2-[[4-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-2,7-naphthyridin-1-yl]oxy]-N,N-diethylethanamine;4-(7H-cyclopenta[b]pyridin-5-yl)-2-(4-fluoro-2-methylphenyl)-1,8-naphthyridine;4-(7H-cyclopenta[b]pyridin-5-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1,8-naphthyridine;2-(2,5-difluorophenyl)-4-(8-methoxyisoquinolin-5-yl)-1,8-naphthyridine
CID 160222233

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine?
The IUPAC name of 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine (CID 158375988) is 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine.
What is the SMILES notation for 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine?
The canonical SMILES for 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine is C.CC.CC.CC.CC.CN1CCN(C2=NCCCN2)CC1.CN1CCN(c2ccccn2)CC1.CN1CCN(c2ncccn2)CC1.CN1CCOCC1.Cc1ccc(C(N)=NO)nc1.[H]/N=C(\N)c1ccc(C)c(CC=C)c1.[H]/N=C(\N)c1ccc(C)c(F)c1.[H]/N=C(\N)c1ccc(C)c(OC)c1.[H]/N=C(\N)c1ccc(C)cc1Cl.
What is the InChIKey of 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine?
The InChIKey is GVEUSQLSKRYEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.C10H15N3.C9H18N4.C9H14N4.C9H12N2O.C8H9ClN2.C8H9FN2.C7H9N3O.C5H11NO.4C2H6.CH4/c1-3-4-9-7-10(11(12)13)6-5-8(9)2;1-12-6-8-13(9-7-12)10-4-2-3-5-11-10;2*1-12-5-7-13(8-6-12)9-10-3-2-4-11-9;1-6-3-4-7(9(10)11)5-8(6)12-2;1-5-2-3-6(8(10)11)7(9)4-5;1-5-2-3-6(8(10)11)4-7(5)9;1-5-2-3-6(9-4-5)7(8)10-11;1-6-2-4-7-5-3-6;4*1-2;/h3,5-7H,1,4H2,2H3,(H3,12,13);2-5H,6-9H2,1H3;2-8H2,1H3,(H,10,11);2-4H,5-8H2,1H3;3-5H,1-2H3,(H3,10,11);2*2-4H,1H3,(H3,10,11);2-4,11H,1H3,(H2,8,10);2-5H2,1H3;4*1-2H3;1H4.
What are the key properties of 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine?
2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine has a molecular weight of 1585.66 g/mol, XLogP of 12.46, 10 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylbenzenecarboximidamide;ethane;3-fluoro-4-methylbenzenecarboximidamide;N'-hydroxy-5-methylpyridine-2-carboximidamide;methane;3-methoxy-4-methylbenzenecarboximidamide;4-methylmorpholine;2-(4-methylpiperazin-1-yl)pyrimidine;2-(4-methylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine;4-methyl-3-prop-2-enylbenzenecarboximidamide;1-methyl-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 158375988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).