4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide

C12H10ClN5O3 — CID 121390886

IUPAC4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide
SMILESCN(c1ccc(C(N)=O)cc1)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN5O3/c1-17(8-4-2-7(3-5-8)11(14)19)12-9(18(20)21)10(13)15-6-16-12/h2-6H,1H3,(H2,14,19)
InChIKeyDVGQENWCWIBBDW-UHFFFAOYSA-N
MW307.70 g/mol
LogP1.90
Rot. Bonds4

About 4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide

4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide (PubChem CID 121390886) has the molecular formula C12H10ClN5O3 and a molecular weight of 307.70 g/mol. Its IUPAC name is 4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide.

Molecular Properties

Compound Name4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide
PubChem CID121390886
Molecular FormulaC12H10ClN5O3
Molecular Weight307.70 g/mol
Exact Mass307.05
IUPAC Name4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide
SMILESCN(c1ccc(C(N)=O)cc1)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN5O3/c1-17(8-4-2-7(3-5-8)11(14)19)12-9(18(20)21)10(13)15-6-16-12/h2-6H,1H3,(H2,14,19)
InChIKeyDVGQENWCWIBBDW-UHFFFAOYSA-N
XLogP1.90
TPSA115.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 51.90
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

6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 62101698
methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate
CID 23477417
2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide
CID 62101026
6-chloro-N-methyl-5-nitro-N-propylpyrimidin-4-amine
CID 62102659
2-[(6-chloro-5-nitropyrimidin-4-yl)-(2-hydroxyethyl)amino]ethanol
CID 13157472
6-chloro-N-methyl-5-nitro-N-pentan-3-ylpyrimidin-4-amine
CID 62100691
6-hydrazinyl-N-(4-methoxyphenyl)-N-methyl-5-nitropyrimidin-4-amine
CID 80900384
6-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 62101850
6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 62102823
6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 62100855
4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile
CID 80904305
6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine
CID 62101349

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide?
The IUPAC name of 4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide (CID 121390886) is 4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide.
What is the SMILES notation for 4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide?
The canonical SMILES for 4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide is CN(c1ccc(C(N)=O)cc1)c1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide?
The InChIKey is DVGQENWCWIBBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O3/c1-17(8-4-2-7(3-5-8)11(14)19)12-9(18(20)21)10(13)15-6-16-12/h2-6H,1H3,(H2,14,19).
What are the key properties of 4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide?
4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide has a molecular weight of 307.70 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide is sourced from PubChem (CID 121390886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).