2,4-diamino-5-benzylsulfanyl-1H-pyrimidin-6-one

C11H12N4OS — CID 135434153

IUPAC2,4-diamino-5-benzylsulfanyl-1H-pyrimidin-6-one
SMILESNc1nc(N)c(SCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H12N4OS/c12-9-8(10(16)15-11(13)14-9)17-6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,12,13,14,15,16)
InChIKeyDLUQJPOVOAMZMD-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.23
Rot. Bonds3

About 2,4-diamino-5-benzylsulfanyl-1H-pyrimidin-6-one

2,4-diamino-5-benzylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135434153) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 2,4-diamino-5-benzylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-benzylsulfanyl-1H-pyrimidin-6-one
PubChem CID135434153
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name2,4-diamino-5-benzylsulfanyl-1H-pyrimidin-6-one
SMILESNc1nc(N)c(SCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H12N4OS/c12-9-8(10(16)15-11(13)14-9)17-6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,12,13,14,15,16)
InChIKeyDLUQJPOVOAMZMD-UHFFFAOYSA-N
XLogP1.23
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.23
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-benzylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-benzylsulfanyl-1H-pyrimidin-6-one (CID 135434153) is 2,4-diamino-5-benzylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-benzylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-benzylsulfanyl-1H-pyrimidin-6-one is Nc1nc(N)c(SCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2,4-diamino-5-benzylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is DLUQJPOVOAMZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c12-9-8(10(16)15-11(13)14-9)17-6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,12,13,14,15,16).
What are the key properties of 2,4-diamino-5-benzylsulfanyl-1H-pyrimidin-6-one?
2,4-diamino-5-benzylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 248.31 g/mol, XLogP of 1.23, 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-benzylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135434153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).