N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide

C17H18N4O3 — CID 5035480

IUPACN-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide
SMILESO=C(NC1CCCCC1)c1cnc(-c2cccc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C17H18N4O3/c22-17(20-14-6-2-1-3-7-14)13-10-18-16(19-11-13)12-5-4-8-15(9-12)21(23)24/h4-5,8-11,14H,1-3,6-7H2,(H,20,22)
InChIKeyMOSJWWGHGXKFQV-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.11
Rot. Bonds4

About N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide

N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide (PubChem CID 5035480) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide
PubChem CID5035480
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC NameN-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide
SMILESO=C(NC1CCCCC1)c1cnc(-c2cccc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C17H18N4O3/c22-17(20-14-6-2-1-3-7-14)13-10-18-16(19-11-13)12-5-4-8-15(9-12)21(23)24/h4-5,8-11,14H,1-3,6-7H2,(H,20,22)
InChIKeyMOSJWWGHGXKFQV-UHFFFAOYSA-N
XLogP3.11
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 4130171
N-cyclododecyl-4-nitrobenzamide
CID 19168070
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
N-cyclopentyl-3-methyl-6-(3-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 171315528
N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621295
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
N-cyclohexyl-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 11451364
N-cycloheptyl-5-nitro-1H-indazole-3-carboxamide
CID 35375238
N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide
CID 133273099
(cyclohexylamino) 3-nitrobenzoate
CID 87667108
N-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3993041
4-amino-N-cyclopentyl-3-nitrobenzamide
CID 25466600

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide?
The IUPAC name of N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide (CID 5035480) is N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide is O=C(NC1CCCCC1)c1cnc(-c2cccc([N+](=O)[O-])c2)nc1.
What is the InChIKey of N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide?
The InChIKey is MOSJWWGHGXKFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-17(20-14-6-2-1-3-7-14)13-10-18-16(19-11-13)12-5-4-8-15(9-12)21(23)24/h4-5,8-11,14H,1-3,6-7H2,(H,20,22).
What are the key properties of N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide?
N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 5035480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).