6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine

C8H11ClN4O4S — CID 62100715

IUPAC6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
SMILESCS(=O)(=O)CCCNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H11ClN4O4S/c1-18(16,17)4-2-3-10-8-6(13(14)15)7(9)11-5-12-8/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyMDSXCVZYGVVWBG-UHFFFAOYSA-N
MW294.72 g/mol
LogP0.88
Rot. Bonds6

About 6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine

6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine (PubChem CID 62100715) has the molecular formula C8H11ClN4O4S and a molecular weight of 294.72 g/mol. Its IUPAC name is 6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
PubChem CID62100715
Molecular FormulaC8H11ClN4O4S
Molecular Weight294.72 g/mol
Exact Mass294.02
IUPAC Name6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
SMILESCS(=O)(=O)CCCNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H11ClN4O4S/c1-18(16,17)4-2-3-10-8-6(13(14)15)7(9)11-5-12-8/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyMDSXCVZYGVVWBG-UHFFFAOYSA-N
XLogP0.88
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-chloro-N-(3-methylsulfonylpropyl)-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

4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
CID 80791793
6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
CID 107817575
6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195915
N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide
CID 106332353
6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
CID 66169975
2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
CID 62505223
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 80787351
6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine
CID 62614734

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine (CID 62100715) is 6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine is CS(=O)(=O)CCCNc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine?
The InChIKey is MDSXCVZYGVVWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O4S/c1-18(16,17)4-2-3-10-8-6(13(14)15)7(9)11-5-12-8/h5H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine?
6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine has a molecular weight of 294.72 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 62100715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).