5-[3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridinyl)pyrimidin-4-one

C29H26F2N4O5 — CID 137198016

IUPAC5-[3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridinyl)pyrimidin-4-one
SMILESCOc1cccc(OC)c1-n1c(-c2ccc(C)nc2)nc(O)c(C(=O)N2CCC(c3ccc(F)cc3F)C2)c1=O
InChIInChI=1S/C29H26F2N4O5/c1-16-7-8-17(14-32-16)26-33-27(36)24(29(38)35(26)25-22(39-2)5-4-6-23(25)40-3)28(37)34-12-11-18(15-34)20-10-9-19(30)13-21(20)31/h4-10,13-14,18,36H,11-12,15H2,1-3H3
InChIKeyGAVMKNCUOSONIY-UHFFFAOYSA-N
MW548.55 g/mol
LogP4.23
Rot. Bonds6

About 5-[3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridinyl)pyrimidin-4-one

5-[3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridinyl)pyrimidin-4-one (PubChem CID 137198016) has the molecular formula C29H26F2N4O5 and a molecular weight of 548.55 g/mol. Its IUPAC name is 5-[3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridinyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-[3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridinyl)pyrimidin-4-one
PubChem CID137198016
Molecular FormulaC29H26F2N4O5
Molecular Weight548.55 g/mol
Exact Mass548.19
IUPAC Name5-[3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridinyl)pyrimidin-4-one
SMILESCOc1cccc(OC)c1-n1c(-c2ccc(C)nc2)nc(O)c(C(=O)N2CCC(c3ccc(F)cc3F)C2)c1=O
InChIInChI=1S/C29H26F2N4O5/c1-16-7-8-17(14-32-16)26-33-27(36)24(29(38)35(26)25-22(39-2)5-4-6-23(25)40-3)28(37)34-12-11-18(15-34)20-10-9-19(30)13-21(20)31/h4-10,13-14,18,36H,11-12,15H2,1-3H3
InChIKeyGAVMKNCUOSONIY-UHFFFAOYSA-N
XLogP4.23
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridinyl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridinyl)pyrimidin-4-one?
The IUPAC name of 5-[3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridinyl)pyrimidin-4-one (CID 137198016) is 5-[3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridinyl)pyrimidin-4-one.
What is the SMILES notation for 5-[3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridinyl)pyrimidin-4-one?
The canonical SMILES for 5-[3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridinyl)pyrimidin-4-one is COc1cccc(OC)c1-n1c(-c2ccc(C)nc2)nc(O)c(C(=O)N2CCC(c3ccc(F)cc3F)C2)c1=O.
What is the InChIKey of 5-[3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridinyl)pyrimidin-4-one?
The InChIKey is GAVMKNCUOSONIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O5/c1-16-7-8-17(14-32-16)26-33-27(36)24(29(38)35(26)25-22(39-2)5-4-6-23(25)40-3)28(37)34-12-11-18(15-34)20-10-9-19(30)13-21(20)31/h4-10,13-14,18,36H,11-12,15H2,1-3H3.
What are the key properties of 5-[3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridinyl)pyrimidin-4-one?
5-[3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridinyl)pyrimidin-4-one has a molecular weight of 548.55 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridinyl)pyrimidin-4-one is sourced from PubChem (CID 137198016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).