4,5-diamino-2-(2-butylsulfonylphenyl)-1H-pyrimidin-6-one

C14H18N4O3S — CID 152771785

IUPAC4,5-diamino-2-(2-butylsulfonylphenyl)-1H-pyrimidin-6-one
SMILESCCCCS(=O)(=O)c1ccccc1-c1nc(N)c(N)c(=O)[nH]1
InChIInChI=1S/C14H18N4O3S/c1-2-3-8-22(20,21)10-7-5-4-6-9(10)13-17-12(16)11(15)14(19)18-13/h4-7H,2-3,8,15H2,1H3,(H3,16,17,18,19)
InChIKeyQCKZSFAHMGYLCD-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.18
Rot. Bonds5

About 4,5-diamino-2-(2-butylsulfonylphenyl)-1H-pyrimidin-6-one

4,5-diamino-2-(2-butylsulfonylphenyl)-1H-pyrimidin-6-one (PubChem CID 152771785) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 4,5-diamino-2-(2-butylsulfonylphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-diamino-2-(2-butylsulfonylphenyl)-1H-pyrimidin-6-one
PubChem CID152771785
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name4,5-diamino-2-(2-butylsulfonylphenyl)-1H-pyrimidin-6-one
SMILESCCCCS(=O)(=O)c1ccccc1-c1nc(N)c(N)c(=O)[nH]1
InChIInChI=1S/C14H18N4O3S/c1-2-3-8-22(20,21)10-7-5-4-6-9(10)13-17-12(16)11(15)14(19)18-13/h4-7H,2-3,8,15H2,1H3,(H3,16,17,18,19)
InChIKeyQCKZSFAHMGYLCD-UHFFFAOYSA-N
XLogP1.18
TPSA131.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4,5-diamino-2-(2-butylsulfonylphenyl)-1H-pyrimidin-6-one 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

6-(Benzenesulfonyl)-6-methyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one
CID 135399715
6-(benzenesulfonyl)-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135414422
6-(Benzenesulfonyl)-6-ethyl-2-phenyl-3,5,7,8-tetrahydroquinazolin-4-one
CID 135508089
2-(4-ethylsulfanylphenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136673840
6-(benzenesulfonyl)-7-methyl-2-phenyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135407923
4,5-diamino-2-(2-methylsulfanylphenyl)-1H-pyrimidin-6-one
CID 136315015
4-methyl-2-(2-methylsulfanylphenyl)-1H-pyrimidin-6-one
CID 136416732
ethyl 5-(methylamino)-6-oxo-2-phenyl-1H-pyrimidine-4-carboximidothioate
CID 136500998
4,5-diamino-2-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one
CID 137173504
4,5-diamino-2-(2-methylsulfonylphenyl)-1H-pyrimidin-6-one
CID 152771793
4,5-diamino-2-(3-methylsulfanylphenyl)-1H-pyrimidin-6-one
CID 152771809
4,5-diamino-2-(4-methylsulfanylphenyl)-1H-pyrimidin-6-one
CID 152771816

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-(2-butylsulfonylphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 4,5-diamino-2-(2-butylsulfonylphenyl)-1H-pyrimidin-6-one (CID 152771785) is 4,5-diamino-2-(2-butylsulfonylphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-diamino-2-(2-butylsulfonylphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-diamino-2-(2-butylsulfonylphenyl)-1H-pyrimidin-6-one is CCCCS(=O)(=O)c1ccccc1-c1nc(N)c(N)c(=O)[nH]1.
What is the InChIKey of 4,5-diamino-2-(2-butylsulfonylphenyl)-1H-pyrimidin-6-one?
The InChIKey is QCKZSFAHMGYLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-2-3-8-22(20,21)10-7-5-4-6-9(10)13-17-12(16)11(15)14(19)18-13/h4-7H,2-3,8,15H2,1H3,(H3,16,17,18,19).
What are the key properties of 4,5-diamino-2-(2-butylsulfonylphenyl)-1H-pyrimidin-6-one?
4,5-diamino-2-(2-butylsulfonylphenyl)-1H-pyrimidin-6-one has a molecular weight of 322.39 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-(2-butylsulfonylphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 152771785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).