1-(4-chlorophenyl)-2-[4-[(1-ethylpyrrolidin-3-yl)-methylamino]-6-methylpyrimidin-2-yl]-1-methylguanidine

C20H28ClN7 — CID 154410048

IUPAC1-(4-chlorophenyl)-2-[4-[(1-ethylpyrrolidin-3-yl)-methylamino]-6-methylpyrimidin-2-yl]-1-methylguanidine
SMILESCCN1CCC(N(C)c2cc(C)nc(N=C(N)N(C)c3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C20H28ClN7/c1-5-28-11-10-17(13-28)26(3)18-12-14(2)23-20(24-18)25-19(22)27(4)16-8-6-15(21)7-9-16/h6-9,12,17H,5,10-11,13H2,1-4H3,(H2,22,23,24,25)
InChIKeyQSAOEDOFDSCCPC-UHFFFAOYSA-N
MW401.95 g/mol
LogP3.05
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[4-[(1-ethylpyrrolidin-3-yl)-methylamino]-6-methylpyrimidin-2-yl]-1-methylguanidine

1-(4-chlorophenyl)-2-[4-[(1-ethylpyrrolidin-3-yl)-methylamino]-6-methylpyrimidin-2-yl]-1-methylguanidine (PubChem CID 154410048) has the molecular formula C20H28ClN7 and a molecular weight of 401.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[(1-ethylpyrrolidin-3-yl)-methylamino]-6-methylpyrimidin-2-yl]-1-methylguanidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-[(1-ethylpyrrolidin-3-yl)-methylamino]-6-methylpyrimidin-2-yl]-1-methylguanidine
PubChem CID154410048
Molecular FormulaC20H28ClN7
Molecular Weight401.95 g/mol
Exact Mass401.21
IUPAC Name1-(4-chlorophenyl)-2-[4-[(1-ethylpyrrolidin-3-yl)-methylamino]-6-methylpyrimidin-2-yl]-1-methylguanidine
SMILESCCN1CCC(N(C)c2cc(C)nc(N=C(N)N(C)c3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C20H28ClN7/c1-5-28-11-10-17(13-28)26(3)18-12-14(2)23-20(24-18)25-19(22)27(4)16-8-6-15(21)7-9-16/h6-9,12,17H,5,10-11,13H2,1-4H3,(H2,22,23,24,25)
InChIKeyQSAOEDOFDSCCPC-UHFFFAOYSA-N
XLogP3.05
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.95
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]guanidine
CID 154410000
2-chloro-N-(1-ethylpiperidin-4-yl)-N,6-dimethylpyrimidin-4-amine
CID 62481992
1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine
CID 154409996
1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 154409994
N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-N,6-dimethylpyrimidin-4-amine
CID 171995913
5-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarboximidamide
CID 62494113
N-[2-(2-aminoethyl)-4-chlorophenyl]-1-ethyl-N-methylpiperidin-4-amine
CID 114861329
1-(3,4-dichlorophenyl)-2-[4-[[(3R)-1-ethylpiperidin-3-yl]amino]-6-methylpyrimidin-2-yl]guanidine
CID 122461503
N-[2-(bromomethyl)-4-chlorophenyl]-1-ethyl-N-methylpiperidin-4-amine
CID 107082125
3-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-N'-hydroxypyridine-4-carboximidamide
CID 136739403
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-N,6-dimethylpyrimidin-4-amine
CID 171996805
N-[4-chloro-2-(methylaminomethyl)phenyl]-1-ethyl-N-methylpiperidin-4-amine
CID 114850104

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-[(1-ethylpyrrolidin-3-yl)-methylamino]-6-methylpyrimidin-2-yl]-1-methylguanidine?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-[(1-ethylpyrrolidin-3-yl)-methylamino]-6-methylpyrimidin-2-yl]-1-methylguanidine (CID 154410048) is 1-(4-chlorophenyl)-2-[4-[(1-ethylpyrrolidin-3-yl)-methylamino]-6-methylpyrimidin-2-yl]-1-methylguanidine.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[(1-ethylpyrrolidin-3-yl)-methylamino]-6-methylpyrimidin-2-yl]-1-methylguanidine?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[(1-ethylpyrrolidin-3-yl)-methylamino]-6-methylpyrimidin-2-yl]-1-methylguanidine is CCN1CCC(N(C)c2cc(C)nc(N=C(N)N(C)c3ccc(Cl)cc3)n2)C1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[(1-ethylpyrrolidin-3-yl)-methylamino]-6-methylpyrimidin-2-yl]-1-methylguanidine?
The InChIKey is QSAOEDOFDSCCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN7/c1-5-28-11-10-17(13-28)26(3)18-12-14(2)23-20(24-18)25-19(22)27(4)16-8-6-15(21)7-9-16/h6-9,12,17H,5,10-11,13H2,1-4H3,(H2,22,23,24,25).
What are the key properties of 1-(4-chlorophenyl)-2-[4-[(1-ethylpyrrolidin-3-yl)-methylamino]-6-methylpyrimidin-2-yl]-1-methylguanidine?
1-(4-chlorophenyl)-2-[4-[(1-ethylpyrrolidin-3-yl)-methylamino]-6-methylpyrimidin-2-yl]-1-methylguanidine has a molecular weight of 401.95 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-[(1-ethylpyrrolidin-3-yl)-methylamino]-6-methylpyrimidin-2-yl]-1-methylguanidine is sourced from PubChem (CID 154410048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).