N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,5-dinitrobenzamide

C18H19N5O6 — CID 121120469

IUPACN-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,5-dinitrobenzamide
SMILESO=C(NCCn1cnc(C2CCCC2)cc1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N5O6/c24-17-10-16(12-3-1-2-4-12)20-11-21(17)6-5-19-18(25)13-7-14(22(26)27)9-15(8-13)23(28)29/h7-12H,1-6H2,(H,19,25)
InChIKeyGATJLMWTBSSFHB-UHFFFAOYSA-N
MW401.38 g/mol
LogP2.15
Rot. Bonds7

About N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,5-dinitrobenzamide

N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,5-dinitrobenzamide (PubChem CID 121120469) has the molecular formula C18H19N5O6 and a molecular weight of 401.38 g/mol. Its IUPAC name is N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,5-dinitrobenzamide
PubChem CID121120469
Molecular FormulaC18H19N5O6
Molecular Weight401.38 g/mol
Exact Mass401.13
IUPAC NameN-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,5-dinitrobenzamide
SMILESO=C(NCCn1cnc(C2CCCC2)cc1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N5O6/c24-17-10-16(12-3-1-2-4-12)20-11-21(17)6-5-19-18(25)13-7-14(22(26)27)9-15(8-13)23(28)29/h7-12H,1-6H2,(H,19,25)
InChIKeyGATJLMWTBSSFHB-UHFFFAOYSA-N
XLogP2.15
TPSA150.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 121120319
N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,4-dimethylbenzamide
CID 71795178
N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 121120366
3,4-dichloro-N-[2-(4-cyclopropyl-6-oxopyrimidin-1-yl)ethyl]benzamide
CID 121119964
N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 121120374
N-[2-(4-cyclopropyl-6-oxopyrimidin-1-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 119099471
N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 121120412
N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1-benzofuran-2-carboxamide
CID 121120373
N-[2-(4-cyclopropyl-6-oxopyrimidin-1-yl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 119099491
3-nitro-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzamide
CID 90515527
N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-2,4-dimethoxybenzamide
CID 121120244
N-[2-(4-cyclopropyl-6-oxopyrimidin-1-yl)ethyl]pyridine-2-carboxamide
CID 119099474

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,5-dinitrobenzamide (CID 121120469) is N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,5-dinitrobenzamide is O=C(NCCn1cnc(C2CCCC2)cc1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,5-dinitrobenzamide?
The InChIKey is GATJLMWTBSSFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O6/c24-17-10-16(12-3-1-2-4-12)20-11-21(17)6-5-19-18(25)13-7-14(22(26)27)9-15(8-13)23(28)29/h7-12H,1-6H2,(H,19,25).
What are the key properties of N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,5-dinitrobenzamide?
N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,5-dinitrobenzamide has a molecular weight of 401.38 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 121120469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).