2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide

C13H11ClN4O3 — CID 61052943

IUPAC2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide
SMILESCc1nccc(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C13H11ClN4O3/c1-8-15-5-4-9(17-8)7-16-13(19)11-6-10(18(20)21)2-3-12(11)14/h2-6H,7H2,1H3,(H,16,19)
InChIKeyMHJBOGKNORWDBJ-UHFFFAOYSA-N
MW306.71 g/mol
LogP2.28
Rot. Bonds4

About 2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide

2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide (PubChem CID 61052943) has the molecular formula C13H11ClN4O3 and a molecular weight of 306.71 g/mol. Its IUPAC name is 2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide
PubChem CID61052943
Molecular FormulaC13H11ClN4O3
Molecular Weight306.71 g/mol
Exact Mass306.05
IUPAC Name2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide
SMILESCc1nccc(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C13H11ClN4O3/c1-8-15-5-4-9(17-8)7-16-13(19)11-6-10(18(20)21)2-3-12(11)14/h2-6H,7H2,1H3,(H,16,19)
InChIKeyMHJBOGKNORWDBJ-UHFFFAOYSA-N
XLogP2.28
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 52.28
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

1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 75454081
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
CID 61284015
2-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide
CID 121122574
5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitrobenzamide
CID 62161384
2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide
CID 103749147
4-chloro-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3-carboxamide
CID 81226586
2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302246
2,6-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-4-carboxamide
CID 61053110
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
CID 71876524
2-chloro-5-nitro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
CID 122261794
4-amino-3,5-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 82832714
2-methyl-N-[(6-methyl-2-pyridinyl)methyl]-5-nitrobenzamide
CID 86852927

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide (CID 61052943) is 2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide is Cc1nccc(CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1.
What is the InChIKey of 2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide?
The InChIKey is MHJBOGKNORWDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O3/c1-8-15-5-4-9(17-8)7-16-13(19)11-6-10(18(20)21)2-3-12(11)14/h2-6H,7H2,1H3,(H,16,19).
What are the key properties of 2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide?
2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide has a molecular weight of 306.71 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 61052943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).