1-benzyl-2H-pyrimidine

C11H12N2 — CID 57136548

IUPAC1-benzyl-2H-pyrimidine
SMILESC1=CN(Cc2ccccc2)CN=C1
InChIInChI=1S/C11H12N2/c1-2-5-11(6-3-1)9-13-8-4-7-12-10-13/h1-8H,9-10H2
InChIKeyVFLVSTFCWWCSOE-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.04
Rot. Bonds2

About 1-benzyl-2H-pyrimidine

1-benzyl-2H-pyrimidine (PubChem CID 57136548) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-benzyl-2H-pyrimidine.

Molecular Properties

Compound Name1-benzyl-2H-pyrimidine
PubChem CID57136548
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name1-benzyl-2H-pyrimidine
SMILESC1=CN(Cc2ccccc2)CN=C1
InChIInChI=1S/C11H12N2/c1-2-5-11(6-3-1)9-13-8-4-7-12-10-13/h1-8H,9-10H2
InChIKeyVFLVSTFCWWCSOE-UHFFFAOYSA-N
XLogP2.04
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2H-pyrimidine?
The IUPAC name of 1-benzyl-2H-pyrimidine (CID 57136548) is 1-benzyl-2H-pyrimidine.
What is the SMILES notation for 1-benzyl-2H-pyrimidine?
The canonical SMILES for 1-benzyl-2H-pyrimidine is C1=CN(Cc2ccccc2)CN=C1.
What is the InChIKey of 1-benzyl-2H-pyrimidine?
The InChIKey is VFLVSTFCWWCSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-2-5-11(6-3-1)9-13-8-4-7-12-10-13/h1-8H,9-10H2.
What are the key properties of 1-benzyl-2H-pyrimidine?
1-benzyl-2H-pyrimidine has a molecular weight of 172.23 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2H-pyrimidine is sourced from PubChem (CID 57136548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).