methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate

C20H18N2O4S — CID 135780647

IUPACmethyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCc2ccccc2Oc2ccccc2)n1
InChIInChI=1S/C20H18N2O4S/c1-25-19(24)12-15-11-18(23)22-20(21-15)27-13-14-7-5-6-10-17(14)26-16-8-3-2-4-9-16/h2-11H,12-13H2,1H3,(H,21,22,23)
InChIKeyKGNHKQZXBREJCI-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.57
Rot. Bonds7

About methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate

methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate (PubChem CID 135780647) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate
PubChem CID135780647
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Namemethyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCc2ccccc2Oc2ccccc2)n1
InChIInChI=1S/C20H18N2O4S/c1-25-19(24)12-15-11-18(23)22-20(21-15)27-13-14-7-5-6-10-17(14)26-16-8-3-2-4-9-16/h2-11H,12-13H2,1H3,(H,21,22,23)
InChIKeyKGNHKQZXBREJCI-UHFFFAOYSA-N
XLogP3.57
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate
CID 137001452
methyl 2-[2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596972
methyl 2-[2-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780553
methyl 2-[2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780507
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(4-phenoxyphenyl)acetamide
CID 136615688
methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135734653
methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596918
methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780789
N-[(2-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615893
methyl 2-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596851
methyl 2-[2-[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780706
N-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616868

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate (CID 135780647) is methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCc2ccccc2Oc2ccccc2)n1.
What is the InChIKey of methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate?
The InChIKey is KGNHKQZXBREJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-25-19(24)12-15-11-18(23)22-20(21-15)27-13-14-7-5-6-10-17(14)26-16-8-3-2-4-9-16/h2-11H,12-13H2,1H3,(H,21,22,23).
What are the key properties of methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate?
methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate has a molecular weight of 382.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-oxo-2-[(2-phenoxyphenyl)methylsulfanyl]-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135780647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).