4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile

C21H27N5OS — CID 155807159

IUPAC4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCC(C)C)nc(N3CCN(C)CC3)c2C#N)cc1
InChIInChI=1S/C21H27N5OS/c1-15(2)14-28-21-23-19(16-5-7-17(27-4)8-6-16)18(13-22)20(24-21)26-11-9-25(3)10-12-26/h5-8,15H,9-12,14H2,1-4H3
InChIKeyALZVGRFHVFCNIO-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.52
Rot. Bonds6

About 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile

4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 155807159) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID155807159
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCC(C)C)nc(N3CCN(C)CC3)c2C#N)cc1
InChIInChI=1S/C21H27N5OS/c1-15(2)14-28-21-23-19(16-5-7-17(27-4)8-6-16)18(13-22)20(24-21)26-11-9-25(3)10-12-26/h5-8,15H,9-12,14H2,1-4H3
InChIKeyALZVGRFHVFCNIO-UHFFFAOYSA-N
XLogP3.52
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 155812103
4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile
CID 155927947
4-(4-methoxyphenyl)-6-morpholin-4-yl-2-phenylpyrimidine-5-carbonitrile
CID 3299494
1-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyridazino[4,5-d]pyridazine
CID 171976196
4-(4-fluorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 155809027
4,5-bis(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole
CID 4788158
3-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-4-propan-2-yl-1,2,4-triazole
CID 2444720
[[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea
CID 162639331
4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile
CID 162679157
2-amino-6-(4-methoxyphenyl)pyridine-3,4,5-tricarbonitrile
CID 12736666
4-(4-methoxyphenyl)-5,6-dimethyl-2-morpholin-4-ylpyridine-3-carbonitrile
CID 102236385
4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile
CID 71524928

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile (CID 155807159) is 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile is COc1ccc(-c2nc(SCC(C)C)nc(N3CCN(C)CC3)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is ALZVGRFHVFCNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-15(2)14-28-21-23-19(16-5-7-17(27-4)8-6-16)18(13-22)20(24-21)26-11-9-25(3)10-12-26/h5-8,15H,9-12,14H2,1-4H3.
What are the key properties of 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 397.55 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155807159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).