5-methyl-2-[4-[(4-methylcyclohex-3-en-1-yl)methyl]phenyl]pyrimidine

C19H22N2 — CID 22085537

IUPAC5-methyl-2-[4-[(4-methylcyclohex-3-en-1-yl)methyl]phenyl]pyrimidine
SMILESCC1=CCC(Cc2ccc(-c3ncc(C)cn3)cc2)CC1
InChIInChI=1S/C19H22N2/c1-14-3-5-16(6-4-14)11-17-7-9-18(10-8-17)19-20-12-15(2)13-21-19/h3,7-10,12-13,16H,4-6,11H2,1-2H3
InChIKeyBBAVSDSOUFROKL-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.74
Rot. Bonds3

About 5-methyl-2-[4-[(4-methylcyclohex-3-en-1-yl)methyl]phenyl]pyrimidine

5-methyl-2-[4-[(4-methylcyclohex-3-en-1-yl)methyl]phenyl]pyrimidine (PubChem CID 22085537) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 5-methyl-2-[4-[(4-methylcyclohex-3-en-1-yl)methyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-[4-[(4-methylcyclohex-3-en-1-yl)methyl]phenyl]pyrimidine
PubChem CID22085537
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name5-methyl-2-[4-[(4-methylcyclohex-3-en-1-yl)methyl]phenyl]pyrimidine
SMILESCC1=CCC(Cc2ccc(-c3ncc(C)cn3)cc2)CC1
InChIInChI=1S/C19H22N2/c1-14-3-5-16(6-4-14)11-17-7-9-18(10-8-17)19-20-12-15(2)13-21-19/h3,7-10,12-13,16H,4-6,11H2,1-2H3
InChIKeyBBAVSDSOUFROKL-UHFFFAOYSA-N
XLogP4.74
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[(4-methylcyclohex-3-en-1-yl)methyl]phenyl]pyrimidine?
The IUPAC name of 5-methyl-2-[4-[(4-methylcyclohex-3-en-1-yl)methyl]phenyl]pyrimidine (CID 22085537) is 5-methyl-2-[4-[(4-methylcyclohex-3-en-1-yl)methyl]phenyl]pyrimidine.
What is the SMILES notation for 5-methyl-2-[4-[(4-methylcyclohex-3-en-1-yl)methyl]phenyl]pyrimidine?
The canonical SMILES for 5-methyl-2-[4-[(4-methylcyclohex-3-en-1-yl)methyl]phenyl]pyrimidine is CC1=CCC(Cc2ccc(-c3ncc(C)cn3)cc2)CC1.
What is the InChIKey of 5-methyl-2-[4-[(4-methylcyclohex-3-en-1-yl)methyl]phenyl]pyrimidine?
The InChIKey is BBAVSDSOUFROKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c1-14-3-5-16(6-4-14)11-17-7-9-18(10-8-17)19-20-12-15(2)13-21-19/h3,7-10,12-13,16H,4-6,11H2,1-2H3.
What are the key properties of 5-methyl-2-[4-[(4-methylcyclohex-3-en-1-yl)methyl]phenyl]pyrimidine?
5-methyl-2-[4-[(4-methylcyclohex-3-en-1-yl)methyl]phenyl]pyrimidine has a molecular weight of 278.40 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[(4-methylcyclohex-3-en-1-yl)methyl]phenyl]pyrimidine is sourced from PubChem (CID 22085537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).