4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one

C13H15N3OS — CID 135473640

IUPAC4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc(CSc2nc(N)cc(=O)[nH]2)c(C)c1
InChIInChI=1S/C13H15N3OS/c1-8-3-4-10(9(2)5-8)7-18-13-15-11(14)6-12(17)16-13/h3-6H,7H2,1-2H3,(H3,14,15,16,17)
InChIKeyPGOIARCJTAZICP-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.26
Rot. Bonds3

About 4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135473640) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135473640
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc(CSc2nc(N)cc(=O)[nH]2)c(C)c1
InChIInChI=1S/C13H15N3OS/c1-8-3-4-10(9(2)5-8)7-18-13-15-11(14)6-12(17)16-13/h3-6H,7H2,1-2H3,(H3,14,15,16,17)
InChIKeyPGOIARCJTAZICP-UHFFFAOYSA-N
XLogP2.26
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide
CID 136987448
4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135445843
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135417555
4-amino-2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135501641
2-amino-6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136712481
4-amino-2-[3-(2-methoxy-4-methylphenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547357
4-amino-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135772618
4-methyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135537907
4-amino-2-[(5-aminopyrazin-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136726580
4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136999058
4-amino-2-[(3-iodophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135476156

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135473640) is 4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one is Cc1ccc(CSc2nc(N)cc(=O)[nH]2)c(C)c1.
What is the InChIKey of 4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is PGOIARCJTAZICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8-3-4-10(9(2)5-8)7-18-13-15-11(14)6-12(17)16-13/h3-6H,7H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 261.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135473640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).