4-[[[4-[(3-chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide

C25H28ClN5O — CID 118724791

IUPAC4-[[[4-[(3-chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CNc2nc(NCc3cccc(Cl)c3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C25H28ClN5O/c26-21-8-4-5-18(13-21)16-28-23-14-22(19-6-2-1-3-7-19)30-25(31-23)29-15-17-9-11-20(12-10-17)24(27)32/h1-8,13-14,17,20H,9-12,15-16H2,(H2,27,32)(H2,28,29,30,31)
InChIKeyUZUQAWSDLBDPHQ-UHFFFAOYSA-N
MW449.99 g/mol
LogP5.11
Rot. Bonds8

About 4-[[[4-[(3-chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide

4-[[[4-[(3-chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (PubChem CID 118724791) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is 4-[[[4-[(3-chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[4-[(3-chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
PubChem CID118724791
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC Name4-[[[4-[(3-chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CNc2nc(NCc3cccc(Cl)c3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C25H28ClN5O/c26-21-8-4-5-18(13-21)16-28-23-14-22(19-6-2-1-3-7-19)30-25(31-23)29-15-17-9-11-20(12-10-17)24(27)32/h1-8,13-14,17,20H,9-12,15-16H2,(H2,27,32)(H2,28,29,30,31)
InChIKeyUZUQAWSDLBDPHQ-UHFFFAOYSA-N
XLogP5.11
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.99
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 697231
N-(4,6-diphenylpyrimidin-2-yl)-3-chlorobenzamide
CID 11234532
2-(4-{[4-(3-Chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide
CID 74221360
2-(4-{[2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide
CID 74221424
2-(4-((2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl)methyl)phenyl)-N-(2-hydroxyethyl)acetamide
CID 90112663
N4-(3-chlorophenyl)-6-methyl-N2-(phenylmethyl)pyrimidine-2,4-diamine
CID 697235
5-(4-{[(4-Chlorophenyl)amino]methyl}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11508639
N-(4,6-diphenylpyrimidin-2-yl)-4-chlorobenzamide
CID 11211335
1-(4-Chlorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine
CID 44523242
N-(2,6-diphenylpyrimidin-4-yl)cyclohexanecarboxamide
CID 11348867
N-(4,6-diphenylpyrimidin-2-yl)cyclohexanecarboxamide
CID 11428282
N-(2,6-diphenylpyrimidin-4-yl)cyclopentanecarboxamide
CID 11462033

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(3-chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[[4-[(3-chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (CID 118724791) is 4-[[[4-[(3-chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[4-[(3-chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[4-[(3-chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is NC(=O)C1CCC(CNc2nc(NCc3cccc(Cl)c3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[[[4-[(3-chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The InChIKey is UZUQAWSDLBDPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O/c26-21-8-4-5-18(13-21)16-28-23-14-22(19-6-2-1-3-7-19)30-25(31-23)29-15-17-9-11-20(12-10-17)24(27)32/h1-8,13-14,17,20H,9-12,15-16H2,(H2,27,32)(H2,28,29,30,31).
What are the key properties of 4-[[[4-[(3-chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
4-[[[4-[(3-chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 449.99 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(3-chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118724791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).