3-(cyclohepta-1,3,6-trien-1-ylmethyl)-6-methyl-4H-pyrimidine

C13H16N2 — CID 135258687

IUPAC3-(cyclohepta-1,3,6-trien-1-ylmethyl)-6-methyl-4H-pyrimidine
SMILESCC1=CCN(CC2=CC=CCC=C2)C=N1
InChIInChI=1S/C13H16N2/c1-12-8-9-15(11-14-12)10-13-6-4-2-3-5-7-13/h2,4-8,11H,3,9-10H2,1H3
InChIKeyHEQAFIIMLFCIFQ-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.68
Rot. Bonds2

About 3-(cyclohepta-1,3,6-trien-1-ylmethyl)-6-methyl-4H-pyrimidine

3-(cyclohepta-1,3,6-trien-1-ylmethyl)-6-methyl-4H-pyrimidine (PubChem CID 135258687) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-(cyclohepta-1,3,6-trien-1-ylmethyl)-6-methyl-4H-pyrimidine.

Molecular Properties

Compound Name3-(cyclohepta-1,3,6-trien-1-ylmethyl)-6-methyl-4H-pyrimidine
PubChem CID135258687
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name3-(cyclohepta-1,3,6-trien-1-ylmethyl)-6-methyl-4H-pyrimidine
SMILESCC1=CCN(CC2=CC=CCC=C2)C=N1
InChIInChI=1S/C13H16N2/c1-12-8-9-15(11-14-12)10-13-6-4-2-3-5-7-13/h2,4-8,11H,3,9-10H2,1H3
InChIKeyHEQAFIIMLFCIFQ-UHFFFAOYSA-N
XLogP2.68
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohepta-1,3,6-trien-1-ylmethyl)-6-methyl-4H-pyrimidine?
The IUPAC name of 3-(cyclohepta-1,3,6-trien-1-ylmethyl)-6-methyl-4H-pyrimidine (CID 135258687) is 3-(cyclohepta-1,3,6-trien-1-ylmethyl)-6-methyl-4H-pyrimidine.
What is the SMILES notation for 3-(cyclohepta-1,3,6-trien-1-ylmethyl)-6-methyl-4H-pyrimidine?
The canonical SMILES for 3-(cyclohepta-1,3,6-trien-1-ylmethyl)-6-methyl-4H-pyrimidine is CC1=CCN(CC2=CC=CCC=C2)C=N1.
What is the InChIKey of 3-(cyclohepta-1,3,6-trien-1-ylmethyl)-6-methyl-4H-pyrimidine?
The InChIKey is HEQAFIIMLFCIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-12-8-9-15(11-14-12)10-13-6-4-2-3-5-7-13/h2,4-8,11H,3,9-10H2,1H3.
What are the key properties of 3-(cyclohepta-1,3,6-trien-1-ylmethyl)-6-methyl-4H-pyrimidine?
3-(cyclohepta-1,3,6-trien-1-ylmethyl)-6-methyl-4H-pyrimidine has a molecular weight of 200.28 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohepta-1,3,6-trien-1-ylmethyl)-6-methyl-4H-pyrimidine is sourced from PubChem (CID 135258687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).