6-(2-hydroxy-2-methyl-4-phenylbutanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H21N3O3 — CID 136540888

IUPAC6-(2-hydroxy-2-methyl-4-phenylbutanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(O)(CCc1ccccc1)C(=O)N1CCc2nc[nH]c(=O)c2C1
InChIInChI=1S/C18H21N3O3/c1-18(24,9-7-13-5-3-2-4-6-13)17(23)21-10-8-15-14(11-21)16(22)20-12-19-15/h2-6,12,24H,7-11H2,1H3,(H,19,20,22)
InChIKeyOETLLJAPEFRFLY-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.04
Rot. Bonds4

About 6-(2-hydroxy-2-methyl-4-phenylbutanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(2-hydroxy-2-methyl-4-phenylbutanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136540888) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-(2-hydroxy-2-methyl-4-phenylbutanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-hydroxy-2-methyl-4-phenylbutanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136540888
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name6-(2-hydroxy-2-methyl-4-phenylbutanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(O)(CCc1ccccc1)C(=O)N1CCc2nc[nH]c(=O)c2C1
InChIInChI=1S/C18H21N3O3/c1-18(24,9-7-13-5-3-2-4-6-13)17(23)21-10-8-15-14(11-21)16(22)20-12-19-15/h2-6,12,24H,7-11H2,1H3,(H,19,20,22)
InChIKeyOETLLJAPEFRFLY-UHFFFAOYSA-N
XLogP1.04
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-2-methyl-4-phenylbutanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(2-hydroxy-2-methyl-4-phenylbutanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136540888) is 6-(2-hydroxy-2-methyl-4-phenylbutanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(2-hydroxy-2-methyl-4-phenylbutanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(2-hydroxy-2-methyl-4-phenylbutanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(O)(CCc1ccccc1)C(=O)N1CCc2nc[nH]c(=O)c2C1.
What is the InChIKey of 6-(2-hydroxy-2-methyl-4-phenylbutanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OETLLJAPEFRFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-18(24,9-7-13-5-3-2-4-6-13)17(23)21-10-8-15-14(11-21)16(22)20-12-19-15/h2-6,12,24H,7-11H2,1H3,(H,19,20,22).
What are the key properties of 6-(2-hydroxy-2-methyl-4-phenylbutanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(2-hydroxy-2-methyl-4-phenylbutanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 327.38 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-2-methyl-4-phenylbutanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136540888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).