methyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate

C20H15N3O2S — CID 10737300

IUPACmethyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C20H15N3O2S/c1-25-17(24)13-26-20-16(12-21)18(14-8-4-2-5-9-14)22-19(23-20)15-10-6-3-7-11-15/h2-11H,13H2,1H3
InChIKeyDZHPSBLJHRZGGM-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.95
Rot. Bonds5

About methyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate

methyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate (PubChem CID 10737300) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is methyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate
PubChem CID10737300
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Namemethyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C20H15N3O2S/c1-25-17(24)13-26-20-16(12-21)18(14-8-4-2-5-9-14)22-19(23-20)15-10-6-3-7-11-15/h2-11H,13H2,1H3
InChIKeyDZHPSBLJHRZGGM-UHFFFAOYSA-N
XLogP3.95
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile
CID 3816338
3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid
CID 176980575
methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739832
2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanyl-N-cyclohexylacetamide
CID 35177453
methyl 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylpropanoate
CID 45034816
methyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate
CID 112559696
methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate
CID 23875375
(5-cyano-2,6-diphenylpyrimidin-4-yl)urea
CID 14983641
propan-2-yl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135552468
methyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate
CID 10429108
methyl 2-(2,4-diphenylquinolin-3-yl)sulfanylacetate
CID 73356894
methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 1035693

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate (CID 10737300) is methyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate is COC(=O)CSc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N.
What is the InChIKey of methyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is DZHPSBLJHRZGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c1-25-17(24)13-26-20-16(12-21)18(14-8-4-2-5-9-14)22-19(23-20)15-10-6-3-7-11-15/h2-11H,13H2,1H3.
What are the key properties of methyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate?
methyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 361.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 10737300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).