N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide

C14H14N4O4 — CID 121121235

IUPACN-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide
SMILESCc1cncn(CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C14H14N4O4/c1-10-8-15-9-17(14(10)20)7-6-16-13(19)11-2-4-12(5-3-11)18(21)22/h2-5,8-9H,6-7H2,1H3,(H,16,19)
InChIKeyLGKHMPBTHIOWPD-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.89
Rot. Bonds5

About N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide

N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide (PubChem CID 121121235) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide
PubChem CID121121235
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC NameN-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide
SMILESCc1cncn(CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C14H14N4O4/c1-10-8-15-9-17(14(10)20)7-6-16-13(19)11-2-4-12(5-3-11)18(21)22/h2-5,8-9H,6-7H2,1H3,(H,16,19)
InChIKeyLGKHMPBTHIOWPD-UHFFFAOYSA-N
XLogP0.89
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.89
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'}

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Related Compounds

4-methyl-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide
CID 121121030
3,4-diethoxy-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide
CID 121121042
N-[2-[2-(5-methyl-6-oxopyrimidin-1-yl)ethylamino]-2-oxoethyl]benzamide
CID 121121115
2-fluoro-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide
CID 121121043
3-methoxy-2-methyl-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]indazole-6-carboxamide
CID 121121318
N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-1,2-oxazole-5-carboxamide
CID 121121180
N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]thiophene-2-carboxamide
CID 121121088
N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-2,2-diphenylacetamide
CID 121121241
1-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-3-(4-methylphenyl)urea
CID 121121360
3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281829
2-(4-ethoxyphenyl)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]acetamide
CID 121121023
4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391597

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide (CID 121121235) is N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide is Cc1cncn(CCNC(=O)c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide?
The InChIKey is LGKHMPBTHIOWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-10-8-15-9-17(14(10)20)7-6-16-13(19)11-2-4-12(5-3-11)18(21)22/h2-5,8-9H,6-7H2,1H3,(H,16,19).
What are the key properties of N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide?
N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide has a molecular weight of 302.29 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 121121235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).