4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine

C7H11N5O4S — CID 80791793

IUPAC4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
SMILESCS(=O)(=O)CCNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C7H11N5O4S/c1-17(15,16)3-2-9-7-5(12(13)14)6(8)10-4-11-7/h4H,2-3H2,1H3,(H3,8,9,10,11)
InChIKeyBGJLBCORPPSUSD-UHFFFAOYSA-N
MW261.26 g/mol
LogP-0.58
Rot. Bonds5

About 4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine

4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 80791793) has the molecular formula C7H11N5O4S and a molecular weight of 261.26 g/mol. Its IUPAC name is 4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
PubChem CID80791793
Molecular FormulaC7H11N5O4S
Molecular Weight261.26 g/mol
Exact Mass261.05
IUPAC Name4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
SMILESCS(=O)(=O)CCNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C7H11N5O4S/c1-17(15,16)3-2-9-7-5(12(13)14)6(8)10-4-11-7/h4H,2-3H2,1H3,(H3,8,9,10,11)
InChIKeyBGJLBCORPPSUSD-UHFFFAOYSA-N
XLogP-0.58
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine 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-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 80787351
N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide
CID 106332353
4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
CID 2960753
6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
CID 62100715
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 2960398
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea
CID 83117408
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
CID 80846201
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]-N-methylethanesulfonamide
CID 106341005
4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
CID 115409462

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine (CID 80791793) is 4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine is CS(=O)(=O)CCNc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is BGJLBCORPPSUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O4S/c1-17(15,16)3-2-9-7-5(12(13)14)6(8)10-4-11-7/h4H,2-3H2,1H3,(H3,8,9,10,11).
What are the key properties of 4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine?
4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 261.26 g/mol, XLogP of -0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80791793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).