1-butyl-6-phenylpyrimidin-2-one

C14H16N2O — CID 102529038

IUPAC1-butyl-6-phenylpyrimidin-2-one
SMILESCCCCn1c(-c2ccccc2)ccnc1=O
InChIInChI=1S/C14H16N2O/c1-2-3-11-16-13(9-10-15-14(16)17)12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3
InChIKeyQCLLCOIPFIHJHI-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.71
Rot. Bonds4

About 1-butyl-6-phenylpyrimidin-2-one

1-butyl-6-phenylpyrimidin-2-one (PubChem CID 102529038) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-butyl-6-phenylpyrimidin-2-one.

Molecular Properties

Compound Name1-butyl-6-phenylpyrimidin-2-one
PubChem CID102529038
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name1-butyl-6-phenylpyrimidin-2-one
SMILESCCCCn1c(-c2ccccc2)ccnc1=O
InChIInChI=1S/C14H16N2O/c1-2-3-11-16-13(9-10-15-14(16)17)12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3
InChIKeyQCLLCOIPFIHJHI-UHFFFAOYSA-N
XLogP2.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-phenylpyrimidin-2-one?
The IUPAC name of 1-butyl-6-phenylpyrimidin-2-one (CID 102529038) is 1-butyl-6-phenylpyrimidin-2-one.
What is the SMILES notation for 1-butyl-6-phenylpyrimidin-2-one?
The canonical SMILES for 1-butyl-6-phenylpyrimidin-2-one is CCCCn1c(-c2ccccc2)ccnc1=O.
What is the InChIKey of 1-butyl-6-phenylpyrimidin-2-one?
The InChIKey is QCLLCOIPFIHJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-2-3-11-16-13(9-10-15-14(16)17)12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3.
What are the key properties of 1-butyl-6-phenylpyrimidin-2-one?
1-butyl-6-phenylpyrimidin-2-one has a molecular weight of 228.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-phenylpyrimidin-2-one is sourced from PubChem (CID 102529038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).