3-ethyl-6-phenyl-2-propan-2-yl-5-prop-2-ynylpyrimidin-4-one

C18H20N2O — CID 19091306

IUPAC3-ethyl-6-phenyl-2-propan-2-yl-5-prop-2-ynylpyrimidin-4-one
SMILESC#CCc1c(-c2ccccc2)nc(C(C)C)n(CC)c1=O
InChIInChI=1S/C18H20N2O/c1-5-10-15-16(14-11-8-7-9-12-14)19-17(13(3)4)20(6-2)18(15)21/h1,7-9,11-13H,6,10H2,2-4H3
InChIKeyDRHFVLCKIHGXCT-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.23
Rot. Bonds4

About 3-ethyl-6-phenyl-2-propan-2-yl-5-prop-2-ynylpyrimidin-4-one

3-ethyl-6-phenyl-2-propan-2-yl-5-prop-2-ynylpyrimidin-4-one (PubChem CID 19091306) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-ethyl-6-phenyl-2-propan-2-yl-5-prop-2-ynylpyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-phenyl-2-propan-2-yl-5-prop-2-ynylpyrimidin-4-one
PubChem CID19091306
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-ethyl-6-phenyl-2-propan-2-yl-5-prop-2-ynylpyrimidin-4-one
SMILESC#CCc1c(-c2ccccc2)nc(C(C)C)n(CC)c1=O
InChIInChI=1S/C18H20N2O/c1-5-10-15-16(14-11-8-7-9-12-14)19-17(13(3)4)20(6-2)18(15)21/h1,7-9,11-13H,6,10H2,2-4H3
InChIKeyDRHFVLCKIHGXCT-UHFFFAOYSA-N
XLogP3.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-phenyl-2-propan-2-yl-5-prop-2-ynylpyrimidin-4-one?
The IUPAC name of 3-ethyl-6-phenyl-2-propan-2-yl-5-prop-2-ynylpyrimidin-4-one (CID 19091306) is 3-ethyl-6-phenyl-2-propan-2-yl-5-prop-2-ynylpyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-phenyl-2-propan-2-yl-5-prop-2-ynylpyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-phenyl-2-propan-2-yl-5-prop-2-ynylpyrimidin-4-one is C#CCc1c(-c2ccccc2)nc(C(C)C)n(CC)c1=O.
What is the InChIKey of 3-ethyl-6-phenyl-2-propan-2-yl-5-prop-2-ynylpyrimidin-4-one?
The InChIKey is DRHFVLCKIHGXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-5-10-15-16(14-11-8-7-9-12-14)19-17(13(3)4)20(6-2)18(15)21/h1,7-9,11-13H,6,10H2,2-4H3.
What are the key properties of 3-ethyl-6-phenyl-2-propan-2-yl-5-prop-2-ynylpyrimidin-4-one?
3-ethyl-6-phenyl-2-propan-2-yl-5-prop-2-ynylpyrimidin-4-one has a molecular weight of 280.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-phenyl-2-propan-2-yl-5-prop-2-ynylpyrimidin-4-one is sourced from PubChem (CID 19091306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).