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

C12H14N4O3S — CID 135434148

IUPAC2,4-diamino-5-(2,5-dimethoxyphenyl)sulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(OC)c(Sc2c(N)nc(N)[nH]c2=O)c1
InChIInChI=1S/C12H14N4O3S/c1-18-6-3-4-7(19-2)8(5-6)20-9-10(13)15-12(14)16-11(9)17/h3-5H,1-2H3,(H5,13,14,15,16,17)
InChIKeyNFCVFQBBCPLTAI-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.10
Rot. Bonds4

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

2,4-diamino-5-(2,5-dimethoxyphenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 135434148) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2,4-diamino-5-(2,5-dimethoxyphenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-(2,5-dimethoxyphenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID135434148
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2,4-diamino-5-(2,5-dimethoxyphenyl)sulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(OC)c(Sc2c(N)nc(N)[nH]c2=O)c1
InChIInChI=1S/C12H14N4O3S/c1-18-6-3-4-7(19-2)8(5-6)20-9-10(13)15-12(14)16-11(9)17/h3-5H,1-2H3,(H5,13,14,15,16,17)
InChIKeyNFCVFQBBCPLTAI-UHFFFAOYSA-N
XLogP1.10
TPSA116.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,4-diamino-5-(2,5-dimethoxyphenyl)sulfanyl-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 2,4-diamino-5-(2,5-dimethoxyphenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-(2,5-dimethoxyphenyl)sulfanyl-1H-pyrimidin-6-one (CID 135434148) is 2,4-diamino-5-(2,5-dimethoxyphenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-(2,5-dimethoxyphenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-(2,5-dimethoxyphenyl)sulfanyl-1H-pyrimidin-6-one is COc1ccc(OC)c(Sc2c(N)nc(N)[nH]c2=O)c1.
What is the InChIKey of 2,4-diamino-5-(2,5-dimethoxyphenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is NFCVFQBBCPLTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-18-6-3-4-7(19-2)8(5-6)20-9-10(13)15-12(14)16-11(9)17/h3-5H,1-2H3,(H5,13,14,15,16,17).
What are the key properties of 2,4-diamino-5-(2,5-dimethoxyphenyl)sulfanyl-1H-pyrimidin-6-one?
2,4-diamino-5-(2,5-dimethoxyphenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 294.34 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-(2,5-dimethoxyphenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135434148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).