4-[(6-chloro-2-pyridinyl)amino]-5-nitro-1H-pyrimidin-6-one

C9H6ClN5O3 — CID 135463041

IUPAC4-[(6-chloro-2-pyridinyl)amino]-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cccc(Cl)n2)c1[N+](=O)[O-]
InChIInChI=1S/C9H6ClN5O3/c10-5-2-1-3-6(13-5)14-8-7(15(17)18)9(16)12-4-11-8/h1-4H,(H2,11,12,13,14,16)
InChIKeyXIBFHICRODVRIZ-UHFFFAOYSA-N
MW267.63 g/mol
LogP1.47
Rot. Bonds3

About 4-[(6-chloro-2-pyridinyl)amino]-5-nitro-1H-pyrimidin-6-one

4-[(6-chloro-2-pyridinyl)amino]-5-nitro-1H-pyrimidin-6-one (PubChem CID 135463041) has the molecular formula C9H6ClN5O3 and a molecular weight of 267.63 g/mol. Its IUPAC name is 4-[(6-chloro-2-pyridinyl)amino]-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(6-chloro-2-pyridinyl)amino]-5-nitro-1H-pyrimidin-6-one
PubChem CID135463041
Molecular FormulaC9H6ClN5O3
Molecular Weight267.63 g/mol
Exact Mass267.02
IUPAC Name4-[(6-chloro-2-pyridinyl)amino]-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cccc(Cl)n2)c1[N+](=O)[O-]
InChIInChI=1S/C9H6ClN5O3/c10-5-2-1-3-6(13-5)14-8-7(15(17)18)9(16)12-4-11-8/h1-4H,(H2,11,12,13,14,16)
InChIKeyXIBFHICRODVRIZ-UHFFFAOYSA-N
XLogP1.47
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.63
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
CID 135585649
4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one
CID 135678123
4-methyl-N'-(5-nitro-6-oxo-1H-pyrimidin-4-yl)benzenesulfonohydrazide
CID 135709638
5-amino-4-[(6-methyl-2-pyridinyl)amino]-1H-pyrimidin-6-one
CID 135709701
3-chloro-N-(6-chloro-2-pyridinyl)-2-nitrobenzamide
CID 79946418
2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate
CID 135585660
5-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 135585560
5-nitro-4-N,6-N-dipyridin-2-ylpyrimidine-4,6-diamine
CID 3623508
5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one
CID 136970951
5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one
CID 22537481
5-chloro-4-(3-methylanilino)-1H-pyrimidin-6-one
CID 136970384
4-(2-morpholin-4-ylethylamino)-5-nitro-1H-pyrimidin-6-one
CID 135709667

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-pyridinyl)amino]-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-[(6-chloro-2-pyridinyl)amino]-5-nitro-1H-pyrimidin-6-one (CID 135463041) is 4-[(6-chloro-2-pyridinyl)amino]-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(6-chloro-2-pyridinyl)amino]-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(6-chloro-2-pyridinyl)amino]-5-nitro-1H-pyrimidin-6-one is O=c1[nH]cnc(Nc2cccc(Cl)n2)c1[N+](=O)[O-].
What is the InChIKey of 4-[(6-chloro-2-pyridinyl)amino]-5-nitro-1H-pyrimidin-6-one?
The InChIKey is XIBFHICRODVRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN5O3/c10-5-2-1-3-6(13-5)14-8-7(15(17)18)9(16)12-4-11-8/h1-4H,(H2,11,12,13,14,16).
What are the key properties of 4-[(6-chloro-2-pyridinyl)amino]-5-nitro-1H-pyrimidin-6-one?
4-[(6-chloro-2-pyridinyl)amino]-5-nitro-1H-pyrimidin-6-one has a molecular weight of 267.63 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-pyridinyl)amino]-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135463041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).