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

C8H9ClN4O3 — CID 86016058

IUPAC1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one
SMILESCC(=O)CNc1nc(Cl)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H9ClN4O3/c1-4(14)3-10-7-6(13(15)16)5(2)11-8(9)12-7/h3H2,1-2H3,(H,10,11,12)
InChIKeyQFZHIOQCYUFCMO-UHFFFAOYSA-N
MW244.64 g/mol
LogP1.35
Rot. Bonds4

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

1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one (PubChem CID 86016058) has the molecular formula C8H9ClN4O3 and a molecular weight of 244.64 g/mol. Its IUPAC name is 1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one.

Molecular Properties

Compound Name1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one
PubChem CID86016058
Molecular FormulaC8H9ClN4O3
Molecular Weight244.64 g/mol
Exact Mass244.04
IUPAC Name1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one
SMILESCC(=O)CNc1nc(Cl)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H9ClN4O3/c1-4(14)3-10-7-6(13(15)16)5(2)11-8(9)12-7/h3H2,1-2H3,(H,10,11,12)
InChIKeyQFZHIOQCYUFCMO-UHFFFAOYSA-N
XLogP1.35
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.64
LogP ≤ 51.35
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

2-chloro-N-(2-chloroprop-2-enyl)-6-methyl-5-nitropyrimidin-4-amine
CID 106195519
2-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 114043161
2-chloro-6-methyl-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-amine
CID 114169494
3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 114143702
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
2-chloro-6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043254
2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
CID 106193078
2-chloro-6-methyl-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine
CID 7147270
2-chloro-6-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-4-amine
CID 7147271
2,4-dichloro-6-methyl-5-nitropyrimidine
CID 131668662
2-chloro-6-methyl-5-nitro-N-(2-thiophen-3-ylethyl)pyrimidin-4-amine
CID 114043208
2-chloro-6-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
CID 106195182

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one?
The IUPAC name of 1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one (CID 86016058) is 1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one.
What is the SMILES notation for 1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one?
The canonical SMILES for 1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one is CC(=O)CNc1nc(Cl)nc(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one?
The InChIKey is QFZHIOQCYUFCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O3/c1-4(14)3-10-7-6(13(15)16)5(2)11-8(9)12-7/h3H2,1-2H3,(H,10,11,12).
What are the key properties of 1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one?
1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one has a molecular weight of 244.64 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-one is sourced from PubChem (CID 86016058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).