1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one

C7H7ClN4O3 — CID 154151713

IUPAC1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
SMILESCC(=O)CNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H7ClN4O3/c1-4(13)2-9-7-5(12(14)15)6(8)10-3-11-7/h3H,2H2,1H3,(H,9,10,11)
InChIKeyHBVXSOZHJFTOEI-UHFFFAOYSA-N
MW230.61 g/mol
LogP1.04
Rot. Bonds4

About 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one

1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one (PubChem CID 154151713) has the molecular formula C7H7ClN4O3 and a molecular weight of 230.61 g/mol. Its IUPAC name is 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one.

Molecular Properties

Compound Name1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
PubChem CID154151713
Molecular FormulaC7H7ClN4O3
Molecular Weight230.61 g/mol
Exact Mass230.02
IUPAC Name1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
SMILESCC(=O)CNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H7ClN4O3/c1-4(13)2-9-7-5(12(14)15)6(8)10-3-11-7/h3H,2H2,1H3,(H,9,10,11)
InChIKeyHBVXSOZHJFTOEI-UHFFFAOYSA-N
XLogP1.04
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.61
LogP ≤ 51.04
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

(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
CID 66169975
6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195915
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107154935
6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
CID 62100715
2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
CID 62505223
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 114163835
6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine
CID 63959675
6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
CID 107817575
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-N-cyclopropylpropanamide
CID 79401733
1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 86016058
methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate
CID 114284007

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one?
The IUPAC name of 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one (CID 154151713) is 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one.
What is the SMILES notation for 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one?
The canonical SMILES for 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one is CC(=O)CNc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one?
The InChIKey is HBVXSOZHJFTOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O3/c1-4(13)2-9-7-5(12(14)15)6(8)10-3-11-7/h3H,2H2,1H3,(H,9,10,11).
What are the key properties of 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one?
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one has a molecular weight of 230.61 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one is sourced from PubChem (CID 154151713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).