4-cyclohexa-2,4-dien-1-ylsulfanyl-2-methyl-6-phenylpyrimidine

C17H16N2S — CID 91117344

IUPAC4-cyclohexa-2,4-dien-1-ylsulfanyl-2-methyl-6-phenylpyrimidine
SMILESCc1nc(SC2C=CC=CC2)cc(-c2ccccc2)n1
InChIInChI=1S/C17H16N2S/c1-13-18-16(14-8-4-2-5-9-14)12-17(19-13)20-15-10-6-3-7-11-15/h2-10,12,15H,11H2,1H3
InChIKeyNLHWQLNMZCQMNT-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.43
Rot. Bonds3

About 4-cyclohexa-2,4-dien-1-ylsulfanyl-2-methyl-6-phenylpyrimidine

4-cyclohexa-2,4-dien-1-ylsulfanyl-2-methyl-6-phenylpyrimidine (PubChem CID 91117344) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-ylsulfanyl-2-methyl-6-phenylpyrimidine.

Molecular Properties

Compound Name4-cyclohexa-2,4-dien-1-ylsulfanyl-2-methyl-6-phenylpyrimidine
PubChem CID91117344
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name4-cyclohexa-2,4-dien-1-ylsulfanyl-2-methyl-6-phenylpyrimidine
SMILESCc1nc(SC2C=CC=CC2)cc(-c2ccccc2)n1
InChIInChI=1S/C17H16N2S/c1-13-18-16(14-8-4-2-5-9-14)12-17(19-13)20-15-10-6-3-7-11-15/h2-10,12,15H,11H2,1H3
InChIKeyNLHWQLNMZCQMNT-UHFFFAOYSA-N
XLogP4.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine
CID 138636136
2-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenylpyrimidine
CID 138509773
4-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylethyl]morpholine
CID 22695472
N-cyclohexyl-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetamide
CID 16876870
N-(3-chlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305207
benzyl 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylacetate
CID 23611374
1-(2-methyl-6-phenylpyrimidin-4-yl)propan-1-one
CID 12562149
1-(2-methyl-6-phenylpyrimidin-4-yl)azepane
CID 16876766
N,N,2-trimethyl-6-phenylpyrimidine-4-carboxamide
CID 12562155
2-methyl-1-(2-methyl-6-phenylpyrimidin-4-yl)propan-1-one
CID 12562150
4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine
CID 167257422
4-methyl-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-2-phenylpyrimidine
CID 156510300

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-ylsulfanyl-2-methyl-6-phenylpyrimidine?
The IUPAC name of 4-cyclohexa-2,4-dien-1-ylsulfanyl-2-methyl-6-phenylpyrimidine (CID 91117344) is 4-cyclohexa-2,4-dien-1-ylsulfanyl-2-methyl-6-phenylpyrimidine.
What is the SMILES notation for 4-cyclohexa-2,4-dien-1-ylsulfanyl-2-methyl-6-phenylpyrimidine?
The canonical SMILES for 4-cyclohexa-2,4-dien-1-ylsulfanyl-2-methyl-6-phenylpyrimidine is Cc1nc(SC2C=CC=CC2)cc(-c2ccccc2)n1.
What is the InChIKey of 4-cyclohexa-2,4-dien-1-ylsulfanyl-2-methyl-6-phenylpyrimidine?
The InChIKey is NLHWQLNMZCQMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-13-18-16(14-8-4-2-5-9-14)12-17(19-13)20-15-10-6-3-7-11-15/h2-10,12,15H,11H2,1H3.
What are the key properties of 4-cyclohexa-2,4-dien-1-ylsulfanyl-2-methyl-6-phenylpyrimidine?
4-cyclohexa-2,4-dien-1-ylsulfanyl-2-methyl-6-phenylpyrimidine has a molecular weight of 280.40 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,4-dien-1-ylsulfanyl-2-methyl-6-phenylpyrimidine is sourced from PubChem (CID 91117344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).