3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide

C17H20N4O — CID 117073719

IUPAC3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCCC(Nc2nccc(-c3ccccc3)n2)C1
InChIInChI=1S/C17H20N4O/c18-16(22)13-7-4-8-14(11-13)20-17-19-10-9-15(21-17)12-5-2-1-3-6-12/h1-3,5-6,9-10,13-14H,4,7-8,11H2,(H2,18,22)(H,19,20,21)
InChIKeyKPJUOGLQOKRCIU-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.60
Rot. Bonds4

About 3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide

3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide (PubChem CID 117073719) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide
PubChem CID117073719
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCCC(Nc2nccc(-c3ccccc3)n2)C1
InChIInChI=1S/C17H20N4O/c18-16(22)13-7-4-8-14(11-13)20-17-19-10-9-15(21-17)12-5-2-1-3-6-12/h1-3,5-6,9-10,13-14H,4,7-8,11H2,(H2,18,22)(H,19,20,21)
InChIKeyKPJUOGLQOKRCIU-UHFFFAOYSA-N
XLogP2.60
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172590648
2-(carbamoylamino)-N-[(1R,3R)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]acetamide
CID 133110462
[(1R,3S)-3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol
CID 129387854
[3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]cyclohexyl]methanol
CID 59588209
N-[[3-[2-(cyclohexylamino)pyrimidin-4-yl]phenyl]methyl]cyclopropanecarboxamide
CID 90710188
N-[(1S,3S)-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]cyclopentyl]-1,2-oxazole-3-carboxamide
CID 56884764
N-cyclopentyl-4-pyridin-2-ylpyrimidin-2-amine
CID 14347203
cyclopentyl-[4-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 163305455
(3S)-3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 68726312
[(1S,3R)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]cyclohexyl] carbamate
CID 175108729
4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 10184407
(3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172592078

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide?
The IUPAC name of 3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide (CID 117073719) is 3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide?
The canonical SMILES for 3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide is NC(=O)C1CCCC(Nc2nccc(-c3ccccc3)n2)C1.
What is the InChIKey of 3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide?
The InChIKey is KPJUOGLQOKRCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c18-16(22)13-7-4-8-14(11-13)20-17-19-10-9-15(21-17)12-5-2-1-3-6-12/h1-3,5-6,9-10,13-14H,4,7-8,11H2,(H2,18,22)(H,19,20,21).
What are the key properties of 3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide?
3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide has a molecular weight of 296.37 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 117073719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).