4-[[[4-(benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide

C25H28ClN5O — CID 118724811

IUPAC4-[[[4-(benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C25H28ClN5O/c26-21-12-10-19(11-13-21)22-14-23(28-15-17-4-2-1-3-5-17)31-25(30-22)29-16-18-6-8-20(9-7-18)24(27)32/h1-5,10-14,18,20H,6-9,15-16H2,(H2,27,32)(H2,28,29,30,31)
InChIKeyLMOJLEGLMXTJIM-UHFFFAOYSA-N
MW449.99 g/mol
LogP5.11
Rot. Bonds8

About 4-[[[4-(benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide

4-[[[4-(benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (PubChem CID 118724811) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is 4-[[[4-(benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[4-(benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
PubChem CID118724811
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC Name4-[[[4-(benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C25H28ClN5O/c26-21-12-10-19(11-13-21)22-14-23(28-15-17-4-2-1-3-5-17)31-25(30-22)29-16-18-6-8-20(9-7-18)24(27)32/h1-5,10-14,18,20H,6-9,15-16H2,(H2,27,32)(H2,28,29,30,31)
InChIKeyLMOJLEGLMXTJIM-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
5-{4-[(4-Chlorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine
CID 11221946
2-(4-{[2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide
CID 74221424
4-(1-Benzyl-piperidin-4-yl)-6-(4-chloro-phenyl)-pyrimidin-2-ylamine
CID 9951735
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
2-(4-chlorophenyl)-N-(2,4-diaminoquinazolin-6-yl)acetamide
CID 600456
1-(4-Chlorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine
CID 44523242
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(quinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 11246455

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[[4-(benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (CID 118724811) is 4-[[[4-(benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[4-(benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[4-(benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is NC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 4-[[[4-(benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The InChIKey is LMOJLEGLMXTJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O/c26-21-12-10-19(11-13-21)22-14-23(28-15-17-4-2-1-3-5-17)31-25(30-22)29-16-18-6-8-20(9-7-18)24(27)32/h1-5,10-14,18,20H,6-9,15-16H2,(H2,27,32)(H2,28,29,30,31).
What are the key properties of 4-[[[4-(benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
4-[[[4-(benzylamino)-6-(4-chlorophenyl)pyrimidin-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-(benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118724811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).