2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypyrimidine

C12H12N2O — CID 143251055

IUPAC2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypyrimidine
SMILESCC1=CC=C(Oc2ncccn2)C=CC1
InChIInChI=1S/C12H12N2O/c1-10-4-2-5-11(7-6-10)15-12-13-8-3-9-14-12/h2-3,5-9H,4H2,1H3
InChIKeyIDUVXVFTNGLAGC-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.65
Rot. Bonds2

About 2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypyrimidine

2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypyrimidine (PubChem CID 143251055) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypyrimidine.

Molecular Properties

Compound Name2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypyrimidine
PubChem CID143251055
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypyrimidine
SMILESCC1=CC=C(Oc2ncccn2)C=CC1
InChIInChI=1S/C12H12N2O/c1-10-4-2-5-11(7-6-10)15-12-13-8-3-9-14-12/h2-3,5-9H,4H2,1H3
InChIKeyIDUVXVFTNGLAGC-UHFFFAOYSA-N
XLogP2.65
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypyrimidine?
The IUPAC name of 2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypyrimidine (CID 143251055) is 2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypyrimidine.
What is the SMILES notation for 2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypyrimidine?
The canonical SMILES for 2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypyrimidine is CC1=CC=C(Oc2ncccn2)C=CC1.
What is the InChIKey of 2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypyrimidine?
The InChIKey is IDUVXVFTNGLAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-10-4-2-5-11(7-6-10)15-12-13-8-3-9-14-12/h2-3,5-9H,4H2,1H3.
What are the key properties of 2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypyrimidine?
2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypyrimidine has a molecular weight of 200.24 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypyrimidine is sourced from PubChem (CID 143251055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).