2,4-diamino-5-(3-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one

C11H12N4O2S — CID 135434139

IUPAC2,4-diamino-5-(3-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one
SMILESCOc1cccc(Sc2c(N)nc(N)[nH]c2=O)c1
InChIInChI=1S/C11H12N4O2S/c1-17-6-3-2-4-7(5-6)18-8-9(12)14-11(13)15-10(8)16/h2-5H,1H3,(H5,12,13,14,15,16)
InChIKeyFTYGIZBMGOHFRW-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.09
Rot. Bonds3

About 2,4-diamino-5-(3-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one

2,4-diamino-5-(3-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 135434139) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2,4-diamino-5-(3-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-(3-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID135434139
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name2,4-diamino-5-(3-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one
SMILESCOc1cccc(Sc2c(N)nc(N)[nH]c2=O)c1
InChIInChI=1S/C11H12N4O2S/c1-17-6-3-2-4-7(5-6)18-8-9(12)14-11(13)15-10(8)16/h2-5H,1H3,(H5,12,13,14,15,16)
InChIKeyFTYGIZBMGOHFRW-UHFFFAOYSA-N
XLogP1.09
TPSA107.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-(3-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-(3-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one (CID 135434139) is 2,4-diamino-5-(3-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-(3-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-(3-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one is COc1cccc(Sc2c(N)nc(N)[nH]c2=O)c1.
What is the InChIKey of 2,4-diamino-5-(3-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is FTYGIZBMGOHFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-17-6-3-2-4-7(5-6)18-8-9(12)14-11(13)15-10(8)16/h2-5H,1H3,(H5,12,13,14,15,16).
What are the key properties of 2,4-diamino-5-(3-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one?
2,4-diamino-5-(3-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 264.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-(3-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135434139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).