2,4-diamino-5-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one

C12H14N4OS — CID 135434151

IUPAC2,4-diamino-5-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc(CSc2c(N)nc(N)[nH]c2=O)cc1
InChIInChI=1S/C12H14N4OS/c1-7-2-4-8(5-3-7)6-18-9-10(13)15-12(14)16-11(9)17/h2-5H,6H2,1H3,(H5,13,14,15,16,17)
InChIKeyDYLKFLXYLLNLQX-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.54
Rot. Bonds3

About 2,4-diamino-5-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one

2,4-diamino-5-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135434151) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 2,4-diamino-5-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135434151
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name2,4-diamino-5-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc(CSc2c(N)nc(N)[nH]c2=O)cc1
InChIInChI=1S/C12H14N4OS/c1-7-2-4-8(5-3-7)6-18-9-10(13)15-12(14)16-11(9)17/h2-5H,6H2,1H3,(H5,13,14,15,16,17)
InChIKeyDYLKFLXYLLNLQX-UHFFFAOYSA-N
XLogP1.54
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135434151) is 2,4-diamino-5-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one is Cc1ccc(CSc2c(N)nc(N)[nH]c2=O)cc1.
What is the InChIKey of 2,4-diamino-5-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is DYLKFLXYLLNLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-7-2-4-8(5-3-7)6-18-9-10(13)15-12(14)16-11(9)17/h2-5H,6H2,1H3,(H5,13,14,15,16,17).
What are the key properties of 2,4-diamino-5-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
2,4-diamino-5-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 262.34 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135434151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).