4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile

C19H22N4OS — CID 30834792

IUPAC4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESCCCCCCc1ccc(C(=O)CSc2ncc(C#N)c(N)n2)cc1
InChIInChI=1S/C19H22N4OS/c1-2-3-4-5-6-14-7-9-15(10-8-14)17(24)13-25-19-22-12-16(11-20)18(21)23-19/h7-10,12H,2-6,13H2,1H3,(H2,21,22,23)
InChIKeyXQTIIKJMGAEOQT-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.03
Rot. Bonds9

About 4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile

4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 30834792) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID30834792
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESCCCCCCc1ccc(C(=O)CSc2ncc(C#N)c(N)n2)cc1
InChIInChI=1S/C19H22N4OS/c1-2-3-4-5-6-14-7-9-15(10-8-14)17(24)13-25-19-22-12-16(11-20)18(21)23-19/h7-10,12H,2-6,13H2,1H3,(H2,21,22,23)
InChIKeyXQTIIKJMGAEOQT-UHFFFAOYSA-N
XLogP4.03
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 38966057
4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile
CID 38838066
2-ethylsulfanyl-1-(4-hexylphenyl)ethanone
CID 82050314
4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 30973723
1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2743443
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-hydroxyphenyl)acetamide
CID 6492735
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 40662535
(2S)-2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-ethylpropanamide
CID 8809320
2-[[2-(4-amino-5-cyanopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2-ethylphenyl)acetamide
CID 8809293
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(1,3-diethyl-2-oxobenzimidazol-5-yl)acetamide
CID 3163187
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(4-bromo-3-methylphenyl)acetamide
CID 40695200
2-phenacylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 2767132

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (CID 30834792) is 4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is CCCCCCc1ccc(C(=O)CSc2ncc(C#N)c(N)n2)cc1.
What is the InChIKey of 4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is XQTIIKJMGAEOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-2-3-4-5-6-14-7-9-15(10-8-14)17(24)13-25-19-22-12-16(11-20)18(21)23-19/h7-10,12H,2-6,13H2,1H3,(H2,21,22,23).
What are the key properties of 4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 354.48 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(4-hexylphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 30834792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).