2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid

C14H14N2O4S — CID 136923211

IUPAC2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2cc(=O)[nH]c(SC(C)C(=O)O)n2)cc1
InChIInChI=1S/C14H14N2O4S/c1-8(13(18)19)21-14-15-11(7-12(17)16-14)9-3-5-10(20-2)6-4-9/h3-8H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyIWUYUQBSVMKUBT-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.01
Rot. Bonds5

About 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid

2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid (PubChem CID 136923211) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
PubChem CID136923211
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2cc(=O)[nH]c(SC(C)C(=O)O)n2)cc1
InChIInChI=1S/C14H14N2O4S/c1-8(13(18)19)21-14-15-11(7-12(17)16-14)9-3-5-10(20-2)6-4-9/h3-8H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyIWUYUQBSVMKUBT-UHFFFAOYSA-N
XLogP2.01
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 136923212
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 136685660
4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135682232
N-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136685642
benzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136685527
2-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135585314
6-[2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
CID 136685784
4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136685789
(2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135557037
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)butanamide
CID 136685584
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 136923110
N-(2-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136685747

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid (CID 136923211) is 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid is COc1ccc(-c2cc(=O)[nH]c(SC(C)C(=O)O)n2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid?
The InChIKey is IWUYUQBSVMKUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-8(13(18)19)21-14-15-11(7-12(17)16-14)9-3-5-10(20-2)6-4-9/h3-8H,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid?
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid has a molecular weight of 306.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 136923211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).