methyl 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylpropanoate

C16H15N3O2S — CID 45034816

IUPACmethyl 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1nc(-c2ccccc2)nc(C)c1C#N
InChIInChI=1S/C16H15N3O2S/c1-10-13(9-17)15(22-11(2)16(20)21-3)19-14(18-10)12-7-5-4-6-8-12/h4-8,11H,1-3H3
InChIKeyAVGOYKFWZHGNJG-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.98
Rot. Bonds4

About methyl 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylpropanoate

methyl 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylpropanoate (PubChem CID 45034816) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylpropanoate
PubChem CID45034816
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Namemethyl 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1nc(-c2ccccc2)nc(C)c1C#N
InChIInChI=1S/C16H15N3O2S/c1-10-13(9-17)15(22-11(2)16(20)21-3)19-14(18-10)12-7-5-4-6-8-12/h4-8,11H,1-3H3
InChIKeyAVGOYKFWZHGNJG-UHFFFAOYSA-N
XLogP2.98
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylcarbothioylsulfanyl-6-methyl-2-phenylpyrimidine-5-carbonitrile
CID 11123894
methyl (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552470
methyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate
CID 10737300
2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanyl-N-cyclohexylacetamide
CID 35177453
(2R)-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 33228420
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 42981996
methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate
CID 58739929
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 23886622
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N,N-diphenylpropanamide
CID 23744241
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 5175428
methyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate
CID 133373419

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylpropanoate (CID 45034816) is methyl 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylpropanoate is COC(=O)C(C)Sc1nc(-c2ccccc2)nc(C)c1C#N.
What is the InChIKey of methyl 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is AVGOYKFWZHGNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-13(9-17)15(22-11(2)16(20)21-3)19-14(18-10)12-7-5-4-6-8-12/h4-8,11H,1-3H3.
What are the key properties of methyl 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylpropanoate?
methyl 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 313.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 45034816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).