6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine

C9H11ClN4O4S — CID 62101682

IUPAC6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine
SMILESCN(c1ncnc(Cl)c1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C9H11ClN4O4S/c1-13(6-2-3-19(17,18)4-6)9-7(14(15)16)8(10)11-5-12-9/h5-6H,2-4H2,1H3
InChIKeyMKMFHMYAGYFDPY-UHFFFAOYSA-N
MW306.73 g/mol
LogP0.66
Rot. Bonds3

About 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine

6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 62101682) has the molecular formula C9H11ClN4O4S and a molecular weight of 306.73 g/mol. Its IUPAC name is 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine
PubChem CID62101682
Molecular FormulaC9H11ClN4O4S
Molecular Weight306.73 g/mol
Exact Mass306.02
IUPAC Name6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine
SMILESCN(c1ncnc(Cl)c1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C9H11ClN4O4S/c1-13(6-2-3-19(17,18)4-6)9-7(14(15)16)8(10)11-5-12-9/h5-6H,2-4H2,1H3
InChIKeyMKMFHMYAGYFDPY-UHFFFAOYSA-N
XLogP0.66
TPSA106.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide
CID 64865935
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80789505
5-chloro-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one
CID 136970863
N-(1,1-dioxothiolan-3-yl)-N,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 110874973
6-chloro-N-methyl-5-nitro-N-propylpyrimidin-4-amine
CID 62102659
N-cyclopropyl-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80944111
5-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 41320288
6-chloro-N-methyl-5-nitro-N-pentan-3-ylpyrimidin-4-amine
CID 62100691
N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-N-methyl-5-propylpyrimidin-4-amine
CID 80899134
4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid
CID 7137840
6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine
CID 62102507
4-(aminomethyl)-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridin-2-amine
CID 107055209

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine (CID 62101682) is 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine is CN(c1ncnc(Cl)c1[N+](=O)[O-])C1CCS(=O)(=O)C1.
What is the InChIKey of 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is MKMFHMYAGYFDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O4S/c1-13(6-2-3-19(17,18)4-6)9-7(14(15)16)8(10)11-5-12-9/h5-6H,2-4H2,1H3.
What are the key properties of 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine?
6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 306.73 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 62101682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).