4-methylsulfanyl-2-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile;hydrochloride

C16H18ClN5S — CID 139881736

IUPAC4-methylsulfanyl-2-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile;hydrochloride
SMILESCSc1nc(-c2ccccc2)nc(N2CCNCC2)c1C#N.Cl
InChIInChI=1S/C16H17N5S.ClH/c1-22-16-13(11-17)15(21-9-7-18-8-10-21)19-14(20-16)12-5-3-2-4-6-12;/h2-6,18H,7-10H2,1H3;1H
InChIKeyCJIMQTDLKOQKCD-UHFFFAOYSA-N
MW347.88 g/mol
LogP2.57
Rot. Bonds3

About 4-methylsulfanyl-2-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile;hydrochloride

4-methylsulfanyl-2-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile;hydrochloride (PubChem CID 139881736) has the molecular formula C16H18ClN5S and a molecular weight of 347.88 g/mol. Its IUPAC name is 4-methylsulfanyl-2-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-methylsulfanyl-2-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile;hydrochloride
PubChem CID139881736
Molecular FormulaC16H18ClN5S
Molecular Weight347.88 g/mol
Exact Mass347.10
IUPAC Name4-methylsulfanyl-2-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile;hydrochloride
SMILESCSc1nc(-c2ccccc2)nc(N2CCNCC2)c1C#N.Cl
InChIInChI=1S/C16H17N5S.ClH/c1-22-16-13(11-17)15(21-9-7-18-8-10-21)19-14(20-16)12-5-3-2-4-6-12;/h2-6,18H,7-10H2,1H3;1H
InChIKeyCJIMQTDLKOQKCD-UHFFFAOYSA-N
XLogP2.57
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.88
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 139881696
6-methyl-5-phenyl-2-piperazin-1-ylpyridine-3-carbonitrile
CID 14011873
4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile
CID 25065450
4-(4-methoxyphenyl)-6-morpholin-4-yl-2-phenylpyrimidine-5-carbonitrile
CID 3299494
1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane
CID 59340699
2-amino-6-phenyl-4-piperazin-1-ylpyridine-3-carbonitrile
CID 142128761
5-[(4-chlorophenyl)methyl]-4-ethyl-2-phenyl-6-piperazin-1-ylpyrimidine
CID 42774952
2,4-diphenyl-6-(2-piperazin-1-yl-4-pyridinyl)pyrimidine
CID 171686343
2-phenyl-6-piperazin-1-ylpyrazine;hydrochloride
CID 90674681
2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile
CID 3816338
ethane;2-piperazin-1-ylbenzonitrile
CID 91561805
4,5-dimethyl-6-piperazin-1-yl-2-pyridin-4-ylpyrimidine
CID 82169374

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile;hydrochloride?
The IUPAC name of 4-methylsulfanyl-2-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile;hydrochloride (CID 139881736) is 4-methylsulfanyl-2-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile;hydrochloride.
What is the SMILES notation for 4-methylsulfanyl-2-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile;hydrochloride?
The canonical SMILES for 4-methylsulfanyl-2-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile;hydrochloride is CSc1nc(-c2ccccc2)nc(N2CCNCC2)c1C#N.Cl.
What is the InChIKey of 4-methylsulfanyl-2-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile;hydrochloride?
The InChIKey is CJIMQTDLKOQKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S.ClH/c1-22-16-13(11-17)15(21-9-7-18-8-10-21)19-14(20-16)12-5-3-2-4-6-12;/h2-6,18H,7-10H2,1H3;1H.
What are the key properties of 4-methylsulfanyl-2-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile;hydrochloride?
4-methylsulfanyl-2-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile;hydrochloride has a molecular weight of 347.88 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile;hydrochloride is sourced from PubChem (CID 139881736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).