2-(2-cyclopropylethyl)-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-[[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]methyl]pyrimidin-4-one

C30H31N3O5 — CID 137204212

About 2-(2-cyclopropylethyl)-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-[[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]methyl]pyrimidin-4-one

2-(2-cyclopropylethyl)-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-[[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 137204212) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-(2-cyclopropylethyl)-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-[[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(2-cyclopropylethyl)-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-[[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]methyl]pyrimidin-4-one
• PubChem CID: 137204212
• Molecular Formula: C30H31N3O5
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.23
• IUPAC Name: 2-(2-cyclopropylethyl)-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-[[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]methyl]pyrimidin-4-one
• SMILES: COc1cccc(OC)c1-n1c(CCC2CC2)nc(O)c(Cc2ccc(-n3cc(C)ccc3=O)cc2)c1=O
• InChI: InChI=1S/C30H31N3O5/c1-19-7-16-27(34)32(18-19)22-13-10-21(11-14-22)17-23-29(35)31-26(15-12-20-8-9-20)33(30(23)36)28-24(37-2)5-4-6-25(28)38-3/h4-7,10-11,13-14,16,18,20,35H,8-9,12,15,17H2,1-3H3
• InChIKey: BSPYCDJNRMZTTD-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 95.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylethyl)-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-[[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]methyl]pyrimidin-4-one?

The IUPAC name of 2-(2-cyclopropylethyl)-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-[[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]methyl]pyrimidin-4-one (CID 137204212) is 2-(2-cyclopropylethyl)-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-[[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]methyl]pyrimidin-4-one.

What is the SMILES notation for 2-(2-cyclopropylethyl)-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-[[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]methyl]pyrimidin-4-one?

The canonical SMILES for 2-(2-cyclopropylethyl)-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-[[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]methyl]pyrimidin-4-one is COc1cccc(OC)c1-n1c(CCC2CC2)nc(O)c(Cc2ccc(-n3cc(C)ccc3=O)cc2)c1=O.

What is the InChIKey of 2-(2-cyclopropylethyl)-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-[[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]methyl]pyrimidin-4-one?

The InChIKey is BSPYCDJNRMZTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-19-7-16-27(34)32(18-19)22-13-10-21(11-14-22)17-23-29(35)31-26(15-12-20-8-9-20)33(30(23)36)28-24(37-2)5-4-6-25(28)38-3/h4-7,10-11,13-14,16,18,20,35H,8-9,12,15,17H2,1-3H3.

What are the key properties of 2-(2-cyclopropylethyl)-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-[[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]methyl]pyrimidin-4-one?

2-(2-cyclopropylethyl)-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-[[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 513.59 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropylethyl)-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-[[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 137204212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).