N-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide

C27H28Cl2N4O — CID 11627381

IUPACN-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
SMILESCC1CCCN(c2ncc(C(=O)NCc3ccc(Cl)cc3Cl)c(C3(c4ccccc4)CC3)n2)C1
InChIInChI=1S/C27H28Cl2N4O/c1-18-6-5-13-33(17-18)26-31-16-22(25(34)30-15-19-9-10-21(28)14-23(19)29)24(32-26)27(11-12-27)20-7-3-2-4-8-20/h2-4,7-10,14,16,18H,5-6,11-13,15,17H2,1H3,(H,30,34)
InChIKeyACLOFNZMZZLIID-UHFFFAOYSA-N
MW495.45 g/mol
LogP6.03
Rot. Bonds6

About N-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide

N-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide (PubChem CID 11627381) has the molecular formula C27H28Cl2N4O and a molecular weight of 495.45 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
PubChem CID11627381
Molecular FormulaC27H28Cl2N4O
Molecular Weight495.45 g/mol
Exact Mass494.16
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
SMILESCC1CCCN(c2ncc(C(=O)NCc3ccc(Cl)cc3Cl)c(C3(c4ccccc4)CC3)n2)C1
InChIInChI=1S/C27H28Cl2N4O/c1-18-6-5-13-33(17-18)26-31-16-22(25(34)30-15-19-9-10-21(28)14-23(19)29)24(32-26)27(11-12-27)20-7-3-2-4-8-20/h2-4,7-10,14,16,18H,5-6,11-13,15,17H2,1H3,(H,30,34)
InChIKeyACLOFNZMZZLIID-UHFFFAOYSA-N
XLogP6.03
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 11692158
N-[(3,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 11584458
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 90802668
N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidine-5-carboxamide
CID 90910419
4-[1-(4-chlorophenyl)cyclopentyl]-N-[(2,4-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 91596372
N-benzyl-N-ethyl-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
CID 11496205
N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109257408
4-[1-(4-chlorophenyl)cyclopentyl]-2-(cyclopentylamino)-N-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxamide
CID 91199087
N-[(2,4-dichlorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 91291757
N-benzyl-N-ethyl-4-[1-(4-fluorophenyl)cyclopentyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 160560961
N-(2-cyclohexylethyl)-2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
CID 91097981
N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 90887212

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide (CID 11627381) is N-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide is CC1CCCN(c2ncc(C(=O)NCc3ccc(Cl)cc3Cl)c(C3(c4ccccc4)CC3)n2)C1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide?
The InChIKey is ACLOFNZMZZLIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O/c1-18-6-5-13-33(17-18)26-31-16-22(25(34)30-15-19-9-10-21(28)14-23(19)29)24(32-26)27(11-12-27)20-7-3-2-4-8-20/h2-4,7-10,14,16,18H,5-6,11-13,15,17H2,1H3,(H,30,34).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide has a molecular weight of 495.45 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-4-(1-phenylcyclopropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 11627381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).