2,4-diamino-5-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one

C12H14N4OS — CID 135434152

IUPAC2,4-diamino-5-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cccc(CSc2c(N)nc(N)[nH]c2=O)c1
InChIInChI=1S/C12H14N4OS/c1-7-3-2-4-8(5-7)6-18-9-10(13)15-12(14)16-11(9)17/h2-5H,6H2,1H3,(H5,13,14,15,16,17)
InChIKeyCXGDXRQARHPVED-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.54
Rot. Bonds3

About 2,4-diamino-5-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one

2,4-diamino-5-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135434152) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 2,4-diamino-5-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135434152
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name2,4-diamino-5-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cccc(CSc2c(N)nc(N)[nH]c2=O)c1
InChIInChI=1S/C12H14N4OS/c1-7-3-2-4-8(5-7)6-18-9-10(13)15-12(14)16-11(9)17/h2-5H,6H2,1H3,(H5,13,14,15,16,17)
InChIKeyCXGDXRQARHPVED-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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Related Compounds

6-[(3-methylphenyl)methylsulfanyl]pyridin-2-amine
CID 80652578
2-ethyl-5-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine
CID 80995752
2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412230
N-[4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700691
6-methyl-2-[(3-methylphenyl)methylsulfanyl]pyridin-3-amine
CID 81138237
[3-methyl-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanamine
CID 107111298
4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one
CID 71053548
4-[(3-methylphenyl)methylsulfanyl]quinolin-3-amine
CID 103963903
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
5-isocyano-4-(4-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 157250404
2-amino-6-[(3-methylphenyl)methyl]-1H-1,3,5-triazine-4-thione
CID 83240427
6-[(4-methoxyphenyl)methyl]-3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135561373

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135434152) is 2,4-diamino-5-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one is Cc1cccc(CSc2c(N)nc(N)[nH]c2=O)c1.
What is the InChIKey of 2,4-diamino-5-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is CXGDXRQARHPVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-7-3-2-4-8(5-7)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-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
2,4-diamino-5-[(3-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-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135434152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).