2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one

C14H14N2O2S — CID 137010360

IUPAC2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
SMILESCC(=O)CCSc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C14H14N2O2S/c1-10(17)7-8-19-14-15-12(9-13(18)16-14)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,16,18)
InChIKeyNRUOXURRVNCNMV-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.51
Rot. Bonds5

About 2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one

2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one (PubChem CID 137010360) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
PubChem CID137010360
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
SMILESCC(=O)CCSc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C14H14N2O2S/c1-10(17)7-8-19-14-15-12(9-13(18)16-14)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,16,18)
InChIKeyNRUOXURRVNCNMV-UHFFFAOYSA-N
XLogP2.51
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135561455
(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate
CID 166950056
2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
CID 135848229
2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 135450344
N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135496922
benzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136685527
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 135416153
methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 135561481
4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one
CID 135770818
N-(4-hydroxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552414
N-(3-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135435927
ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate
CID 135561440

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one (CID 137010360) is 2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one is CC(=O)CCSc1nc(-c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is NRUOXURRVNCNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-10(17)7-8-19-14-15-12(9-13(18)16-14)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,16,18).
What are the key properties of 2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one?
2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 274.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137010360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).