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

C11H12N4O3S — CID 137173504

IUPAC4,5-diamino-2-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)c1ccc(-c2nc(N)c(N)c(=O)[nH]2)cc1
InChIInChI=1S/C11H12N4O3S/c1-19(17,18)7-4-2-6(3-5-7)10-14-9(13)8(12)11(16)15-10/h2-5H,12H2,1H3,(H3,13,14,15,16)
InChIKeyNPYGXCKUSZAXPC-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.00
Rot. Bonds2

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

4,5-diamino-2-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one (PubChem CID 137173504) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 4,5-diamino-2-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-diamino-2-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one
PubChem CID137173504
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name4,5-diamino-2-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)c1ccc(-c2nc(N)c(N)c(=O)[nH]2)cc1
InChIInChI=1S/C11H12N4O3S/c1-19(17,18)7-4-2-6(3-5-7)10-14-9(13)8(12)11(16)15-10/h2-5H,12H2,1H3,(H3,13,14,15,16)
InChIKeyNPYGXCKUSZAXPC-UHFFFAOYSA-N
XLogP0.00
TPSA131.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 4,5-diamino-2-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one (CID 137173504) is 4,5-diamino-2-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-diamino-2-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-diamino-2-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one is CS(=O)(=O)c1ccc(-c2nc(N)c(N)c(=O)[nH]2)cc1.
What is the InChIKey of 4,5-diamino-2-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one?
The InChIKey is NPYGXCKUSZAXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-19(17,18)7-4-2-6(3-5-7)10-14-9(13)8(12)11(16)15-10/h2-5H,12H2,1H3,(H3,13,14,15,16).
What are the key properties of 4,5-diamino-2-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one?
4,5-diamino-2-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one has a molecular weight of 280.31 g/mol, XLogP of 0.00, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137173504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).