N-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide

C21H23ClN4O2 — CID 162478507

IUPACN-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(NC(=O)c3ccncn3)CC21
InChIInChI=1S/C21H23ClN4O2/c1-2-17(26-20(27)12-3-5-13(22)6-4-12)19-15-9-14(10-16(15)19)25-21(28)18-7-8-23-11-24-18/h3-8,11,14-17,19H,2,9-10H2,1H3,(H,25,28)(H,26,27)
InChIKeyAPYXXLGWTBSTMM-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.09
Rot. Bonds6

About N-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide

N-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide (PubChem CID 162478507) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide
PubChem CID162478507
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC NameN-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(NC(=O)c3ccncn3)CC21
InChIInChI=1S/C21H23ClN4O2/c1-2-17(26-20(27)12-3-5-13(22)6-4-12)19-15-9-14(10-16(15)19)25-21(28)18-7-8-23-11-24-18/h3-8,11,14-17,19H,2,9-10H2,1H3,(H,25,28)(H,26,27)
InChIKeyAPYXXLGWTBSTMM-UHFFFAOYSA-N
XLogP3.09
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

4-chloro-N-[1-[(5S)-3-imidazo[4,5-c]pyridin-1-yl-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 166839269
4-chloro-N-[1-[3-[(2-cyclopropyl-2-oxoethyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288851
4-chloro-N-[1-[(1S,5R)-3-[(1-methylcyclopropyl)sulfonylamino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153289137
4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288968
4-chloro-N-[1-[3-(7-chloroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 162478506
4-chloro-N-[1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propyl]benzamide
CID 162478471
4-chloro-N-[1-[3-[4-(hydroxymethyl)triazol-1-yl]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288994
4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 149471257
4-chloro-N-[1-[(5S)-3-(4-phenylimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 166839276
2-[[(1S,5R)-6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]amino]-2-phenylacetic acid;4-chloro-N-[1-[(1R,5S)-3-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 159436078
methyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate
CID 153288998
4-chloro-N-[1-[3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288919

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide (CID 162478507) is N-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide is CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(NC(=O)c3ccncn3)CC21.
What is the InChIKey of N-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide?
The InChIKey is APYXXLGWTBSTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-2-17(26-20(27)12-3-5-13(22)6-4-12)19-15-9-14(10-16(15)19)25-21(28)18-7-8-23-11-24-18/h3-8,11,14-17,19H,2,9-10H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide?
N-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide has a molecular weight of 398.89 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 162478507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).