4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile

C15H14N4O3S — CID 38966057

IUPAC4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESCOc1ccc(C(=O)CSc2ncc(C#N)c(N)n2)cc1OC
InChIInChI=1S/C15H14N4O3S/c1-21-12-4-3-9(5-13(12)22-2)11(20)8-23-15-18-7-10(6-16)14(17)19-15/h3-5,7H,8H2,1-2H3,(H2,17,18,19)
InChIKeyCKTZOKCCMUTUIE-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.92
Rot. Bonds6

About 4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile

4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 38966057) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID38966057
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESCOc1ccc(C(=O)CSc2ncc(C#N)c(N)n2)cc1OC
InChIInChI=1S/C15H14N4O3S/c1-21-12-4-3-9(5-13(12)22-2)11(20)8-23-15-18-7-10(6-16)14(17)19-15/h3-5,7H,8H2,1-2H3,(H2,17,18,19)
InChIKeyCKTZOKCCMUTUIE-UHFFFAOYSA-N
XLogP1.92
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile
CID 38838066
4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 30834792
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 8809313
1-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17467065
4-amino-2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
CID 17430175
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 40662535
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232
methyl 2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]benzoate
CID 55481330
2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 8809264
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-hydroxyphenyl)acetamide
CID 6492735
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(4-bromo-3-methylphenyl)acetamide
CID 40695200
2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile
CID 5199127

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (CID 38966057) is 4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is COc1ccc(C(=O)CSc2ncc(C#N)c(N)n2)cc1OC.
What is the InChIKey of 4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is CKTZOKCCMUTUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-21-12-4-3-9(5-13(12)22-2)11(20)8-23-15-18-7-10(6-16)14(17)19-15/h3-5,7H,8H2,1-2H3,(H2,17,18,19).
What are the key properties of 4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 330.37 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 38966057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).