2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile

C18H21N5O3S — CID 110404258

IUPAC2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(C#N)n3)CC2)c(C)c1
InChIInChI=1S/C18H21N5O3S/c1-13-10-16(26-3)4-5-17(13)27(24,25)23-8-6-22(7-9-23)18-20-14(2)11-15(12-19)21-18/h4-5,10-11H,6-9H2,1-3H3
InChIKeyBZQWMTFQFRDUMC-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.48
Rot. Bonds4

About 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile

2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile (PubChem CID 110404258) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
PubChem CID110404258
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(C#N)n3)CC2)c(C)c1
InChIInChI=1S/C18H21N5O3S/c1-13-10-16(26-3)4-5-17(13)27(24,25)23-8-6-22(7-9-23)18-20-14(2)11-15(12-19)21-18/h4-5,10-11H,6-9H2,1-3H3
InChIKeyBZQWMTFQFRDUMC-UHFFFAOYSA-N
XLogP1.48
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404288
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404178
1-(4-methoxy-2-methylphenyl)sulfonyl-4-(2-methylphenyl)piperazine
CID 113075257
1-(4-methoxy-2-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 113077346
4-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 27477893
methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 110404220
1-(4-methoxy-2-methylphenyl)sulfonyl-4-(2-propan-2-ylphenyl)piperazine
CID 113076150
2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349475
2-[4-(3-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122549460
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110383480
1-(3-methoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077373
1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110818820

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile (CID 110404258) is 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile is COc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(C#N)n3)CC2)c(C)c1.
What is the InChIKey of 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is BZQWMTFQFRDUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-13-10-16(26-3)4-5-17(13)27(24,25)23-8-6-22(7-9-23)18-20-14(2)11-15(12-19)21-18/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 387.47 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 110404258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).