4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile

C20H24N4S — CID 70973377

IUPAC4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile
SMILESCc1cc(S)cc(-c2cc(CCCN3CCCCC3)nc(C#N)n2)c1
InChIInChI=1S/C20H24N4S/c1-15-10-16(12-18(25)11-15)19-13-17(22-20(14-21)23-19)6-5-9-24-7-3-2-4-8-24/h10-13,25H,2-9H2,1H3
InChIKeyTXVAORGZNHPRSU-UHFFFAOYSA-N
MW352.51 g/mol
LogP4.03
Rot. Bonds5

About 4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile

4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile (PubChem CID 70973377) has the molecular formula C20H24N4S and a molecular weight of 352.51 g/mol. Its IUPAC name is 4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile
PubChem CID70973377
Molecular FormulaC20H24N4S
Molecular Weight352.51 g/mol
Exact Mass352.17
IUPAC Name4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile
SMILESCc1cc(S)cc(-c2cc(CCCN3CCCCC3)nc(C#N)n2)c1
InChIInChI=1S/C20H24N4S/c1-15-10-16(12-18(25)11-15)19-13-17(22-20(14-21)23-19)6-5-9-24-7-3-2-4-8-24/h10-13,25H,2-9H2,1H3
InChIKeyTXVAORGZNHPRSU-UHFFFAOYSA-N
XLogP4.03
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile
CID 89152445
4-[3-(azepan-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69047776
4-(3-piperidin-1-ylpropyl)-6-(2,4,5-trifluoro-3-methylphenyl)pyrimidine-2-carbonitrile
CID 87765886
4-(3-pyrrolidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69046496
4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69046249
4-(3-morpholin-4-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 52945849
4-(3,4-dimethylphenyl)-6-[3-(2-morpholin-4-ylethylamino)propyl]pyrimidine-2-carbonitrile
CID 69045520
4-[3-(4-benzylpiperazin-1-yl)propyl]-6-cycloheptylpyrimidine-2-carbonitrile
CID 11663744
4-(3-piperazin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 87671735
1-(3-pyrrolidin-1-ylpropyl)-1,2,4-triazole-3-carbonitrile
CID 62950324
3,5-dimethyl-4-(3-piperidin-1-ylpropyl)aniline
CID 142307822
4-cycloheptyl-6-[3-(3-phenylpyrrolidin-1-yl)propyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 11620339

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile (CID 70973377) is 4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile is Cc1cc(S)cc(-c2cc(CCCN3CCCCC3)nc(C#N)n2)c1.
What is the InChIKey of 4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile?
The InChIKey is TXVAORGZNHPRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4S/c1-15-10-16(12-18(25)11-15)19-13-17(22-20(14-21)23-19)6-5-9-24-7-3-2-4-8-24/h10-13,25H,2-9H2,1H3.
What are the key properties of 4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile?
4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile has a molecular weight of 352.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-sulfanylphenyl)-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 70973377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).