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

C11H12N4OS — CID 152771816

IUPAC4,5-diamino-2-(4-methylsulfanylphenyl)-1H-pyrimidin-6-one
SMILESCSc1ccc(-c2nc(N)c(N)c(=O)[nH]2)cc1
InChIInChI=1S/C11H12N4OS/c1-17-7-4-2-6(3-5-7)10-14-9(13)8(12)11(16)15-10/h2-5H,12H2,1H3,(H3,13,14,15,16)
InChIKeyHLDMQILABGOCMK-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.32
Rot. Bonds2

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

4,5-diamino-2-(4-methylsulfanylphenyl)-1H-pyrimidin-6-one (PubChem CID 152771816) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 4,5-diamino-2-(4-methylsulfanylphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-diamino-2-(4-methylsulfanylphenyl)-1H-pyrimidin-6-one
PubChem CID152771816
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name4,5-diamino-2-(4-methylsulfanylphenyl)-1H-pyrimidin-6-one
SMILESCSc1ccc(-c2nc(N)c(N)c(=O)[nH]2)cc1
InChIInChI=1S/C11H12N4OS/c1-17-7-4-2-6(3-5-7)10-14-9(13)8(12)11(16)15-10/h2-5H,12H2,1H3,(H3,13,14,15,16)
InChIKeyHLDMQILABGOCMK-UHFFFAOYSA-N
XLogP1.32
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4,5-diamino-2-(4-methylsulfanylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-(4-methylsulfanylphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 4,5-diamino-2-(4-methylsulfanylphenyl)-1H-pyrimidin-6-one (CID 152771816) is 4,5-diamino-2-(4-methylsulfanylphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-diamino-2-(4-methylsulfanylphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-diamino-2-(4-methylsulfanylphenyl)-1H-pyrimidin-6-one is CSc1ccc(-c2nc(N)c(N)c(=O)[nH]2)cc1.
What is the InChIKey of 4,5-diamino-2-(4-methylsulfanylphenyl)-1H-pyrimidin-6-one?
The InChIKey is HLDMQILABGOCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-17-7-4-2-6(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-methylsulfanylphenyl)-1H-pyrimidin-6-one?
4,5-diamino-2-(4-methylsulfanylphenyl)-1H-pyrimidin-6-one has a molecular weight of 248.31 g/mol, XLogP of 1.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-(4-methylsulfanylphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 152771816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).