1-(4-chloro-3-methylphenyl)-2-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]guanidine;1-(4-chloro-3-methylphenyl)-2-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]guanidine;methane

C35H51Cl2N13O — CID 158471986

IUPAC1-(4-chloro-3-methylphenyl)-2-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]guanidine;1-(4-chloro-3-methylphenyl)-2-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]guanidine;methane
SMILESC.Cc1cc(NCCCN(C)C)nc(N=C(N)Nc2ccc(Cl)c(C)c2)n1.Cc1cc(NCCCO)nc(N=C(N)Nc2ccc(Cl)c(C)c2)n1
InChIInChI=1S/C18H26ClN7.C16H21ClN6O.CH4/c1-12-10-14(6-7-15(12)19)23-17(20)25-18-22-13(2)11-16(24-18)21-8-5-9-26(3)4;1-10-8-12(4-5-13(10)17)21-15(18)23-16-20-11(2)9-14(22-16)19-6-3-7-24;/h6-7,10-11H,5,8-9H2,1-4H3,(H4,20,21,22,23,24,25);4-5,8-9,24H,3,6-7H2,1-2H3,(H4,18,19,20,21,22,23);1H4
InChIKeyHGLOQDTUOVBXHS-UHFFFAOYSA-N
MW740.79 g/mol
LogP6.40
Rot. Bonds13

About 1-(4-chloro-3-methylphenyl)-2-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]guanidine;1-(4-chloro-3-methylphenyl)-2-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]guanidine;methane

1-(4-chloro-3-methylphenyl)-2-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]guanidine;1-(4-chloro-3-methylphenyl)-2-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]guanidine;methane (PubChem CID 158471986) has the molecular formula C35H51Cl2N13O and a molecular weight of 740.79 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-2-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]guanidine;1-(4-chloro-3-methylphenyl)-2-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]guanidine;methane.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-2-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]guanidine;1-(4-chloro-3-methylphenyl)-2-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]guanidine;methane
PubChem CID158471986
Molecular FormulaC35H51Cl2N13O
Molecular Weight740.79 g/mol
Exact Mass739.37
IUPAC Name1-(4-chloro-3-methylphenyl)-2-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]guanidine;1-(4-chloro-3-methylphenyl)-2-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]guanidine;methane
SMILESC.Cc1cc(NCCCN(C)C)nc(N=C(N)Nc2ccc(Cl)c(C)c2)n1.Cc1cc(NCCCO)nc(N=C(N)Nc2ccc(Cl)c(C)c2)n1
InChIInChI=1S/C18H26ClN7.C16H21ClN6O.CH4/c1-12-10-14(6-7-15(12)19)23-17(20)25-18-22-13(2)11-16(24-18)21-8-5-9-26(3)4;1-10-8-12(4-5-13(10)17)21-15(18)23-16-20-11(2)9-14(22-16)19-6-3-7-24;/h6-7,10-11H,5,8-9H2,1-4H3,(H4,20,21,22,23,24,25);4-5,8-9,24H,3,6-7H2,1-2H3,(H4,18,19,20,21,22,23);1H4
InChIKeyHGLOQDTUOVBXHS-UHFFFAOYSA-N
XLogP6.40
TPSA199.91 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.79
LogP ≤ 56.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(4-chloro-3-methylphenyl)-2-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]guanidine;1-(4-chloro-3-methylphenyl)-2-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]guanidine;methane with MolForge

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Related Compounds

Cgp-60474
CID 644215
2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 697231
3-[2-(4-Chloro-phenyl)-quinazolin-4-ylamino]-propan-1-ol
CID 1580594
1-(4-Chlorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine
CID 44523242
2-[[2-(4-Chloroanilino)quinazolin-4-yl]amino]ethanol;hydrochloride
CID 2951954
3-({[5-(2,4-Diamino-6-ethylpyrimidin-5-yl)-2-chlorophenyl]diazenyl}benzylamino)propan-1-ol
CID 487351
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44524010
2-[[2-(4-Chloroanilino)-6-methylpyrimidin-4-yl]-(3-piperidin-1-ylpropyl)amino]ethanol;hydrochloride
CID 44531236
3-[[2-(4-Chloroanilino)quinazolin-4-yl]amino]propan-1-ol
CID 52110135
2-[4-[4-(4-Chloroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol
CID 122187389
[1-[4-[2-(2-Chlorophenyl)ethylamino]quinazolin-2-yl]piperidin-2-yl]methanol
CID 154488212
2-N-[4-chloro-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 162655902

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-2-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]guanidine;1-(4-chloro-3-methylphenyl)-2-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]guanidine;methane?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-2-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]guanidine;1-(4-chloro-3-methylphenyl)-2-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]guanidine;methane (CID 158471986) is 1-(4-chloro-3-methylphenyl)-2-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]guanidine;1-(4-chloro-3-methylphenyl)-2-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]guanidine;methane.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-2-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]guanidine;1-(4-chloro-3-methylphenyl)-2-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]guanidine;methane?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-2-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]guanidine;1-(4-chloro-3-methylphenyl)-2-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]guanidine;methane is C.Cc1cc(NCCCN(C)C)nc(N=C(N)Nc2ccc(Cl)c(C)c2)n1.Cc1cc(NCCCO)nc(N=C(N)Nc2ccc(Cl)c(C)c2)n1.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-2-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]guanidine;1-(4-chloro-3-methylphenyl)-2-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]guanidine;methane?
The InChIKey is HGLOQDTUOVBXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7.C16H21ClN6O.CH4/c1-12-10-14(6-7-15(12)19)23-17(20)25-18-22-13(2)11-16(24-18)21-8-5-9-26(3)4;1-10-8-12(4-5-13(10)17)21-15(18)23-16-20-11(2)9-14(22-16)19-6-3-7-24;/h6-7,10-11H,5,8-9H2,1-4H3,(H4,20,21,22,23,24,25);4-5,8-9,24H,3,6-7H2,1-2H3,(H4,18,19,20,21,22,23);1H4.
What are the key properties of 1-(4-chloro-3-methylphenyl)-2-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]guanidine;1-(4-chloro-3-methylphenyl)-2-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]guanidine;methane?
1-(4-chloro-3-methylphenyl)-2-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]guanidine;1-(4-chloro-3-methylphenyl)-2-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]guanidine;methane has a molecular weight of 740.79 g/mol, XLogP of 6.40, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-2-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]guanidine;1-(4-chloro-3-methylphenyl)-2-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]guanidine;methane is sourced from PubChem (CID 158471986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).