N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide

C26H33N5O4 — CID 69397603

IUPACN-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)CC(C)CC(C)NC(=O)c1ccc(N2C=CCN(C(=O)c3ccccc3[N+](=O)[O-])C2)nc1
InChIInChI=1S/C26H33N5O4/c1-18(2)14-19(3)15-20(4)28-25(32)21-10-11-24(27-16-21)29-12-7-13-30(17-29)26(33)22-8-5-6-9-23(22)31(34)35/h5-12,16,18-20H,13-15,17H2,1-4H3,(H,28,32)
InChIKeyBPSXFTQXKZXIEY-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.61
Rot. Bonds9

About N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide

N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide (PubChem CID 69397603) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide
PubChem CID69397603
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC NameN-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)CC(C)CC(C)NC(=O)c1ccc(N2C=CCN(C(=O)c3ccccc3[N+](=O)[O-])C2)nc1
InChIInChI=1S/C26H33N5O4/c1-18(2)14-19(3)15-20(4)28-25(32)21-10-11-24(27-16-21)29-12-7-13-30(17-29)26(33)22-8-5-6-9-23(22)31(34)35/h5-12,16,18-20H,13-15,17H2,1-4H3,(H,28,32)
InChIKeyBPSXFTQXKZXIEY-UHFFFAOYSA-N
XLogP4.61
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-1,3-diazinan-1-yl]pyridazine-3-carboxamide
CID 91604841
6-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(4-methylpentan-2-yl)pyridine-3-carboxamide
CID 87555935
2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681091
N-tert-butyl-N'-[4-(2-methylpropyl)benzoyl]-2-nitrobenzohydrazide
CID 57243367
4-amino-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 62154951
N-(1-cyanopropan-2-yl)-2-nitrobenzamide
CID 62090619
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16546256
[6-[4-(2-nitrobenzoyl)piperazin-1-yl]pyridazin-3-yl] N-(3-methylbutyl)carbamate
CID 67417886
ethyl N-[4-methyl-1-[(2-nitrobenzoyl)amino]pentan-2-yl]carbamate
CID 46432668

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide (CID 69397603) is N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide is CC(C)CC(C)CC(C)NC(=O)c1ccc(N2C=CCN(C(=O)c3ccccc3[N+](=O)[O-])C2)nc1.
What is the InChIKey of N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide?
The InChIKey is BPSXFTQXKZXIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-18(2)14-19(3)15-20(4)28-25(32)21-10-11-24(27-16-21)29-12-7-13-30(17-29)26(33)22-8-5-6-9-23(22)31(34)35/h5-12,16,18-20H,13-15,17H2,1-4H3,(H,28,32).
What are the key properties of N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide?
N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylheptan-2-yl)-6-[3-(2-nitrobenzoyl)-2,4-dihydropyrimidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 69397603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).