2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one

C28H23ClF2N4O5 — CID 137197865

IUPAC2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
SMILESCOc1cccc(OC)c1-n1c(-c2cncc(Cl)c2)nc(O)c(C(=O)N2CCC(c3c(F)cccc3F)C2)c1=O
InChIInChI=1S/C28H23ClF2N4O5/c1-39-20-7-4-8-21(40-2)24(20)35-25(16-11-17(29)13-32-12-16)33-26(36)23(28(35)38)27(37)34-10-9-15(14-34)22-18(30)5-3-6-19(22)31/h3-8,11-13,15,36H,9-10,14H2,1-2H3
InChIKeyRXODJCBKFMIXIZ-UHFFFAOYSA-N
MW568.96 g/mol
LogP4.58
Rot. Bonds6

About 2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one

2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one (PubChem CID 137197865) has the molecular formula C28H23ClF2N4O5 and a molecular weight of 568.96 g/mol. Its IUPAC name is 2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
PubChem CID137197865
Molecular FormulaC28H23ClF2N4O5
Molecular Weight568.96 g/mol
Exact Mass568.13
IUPAC Name2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
SMILESCOc1cccc(OC)c1-n1c(-c2cncc(Cl)c2)nc(O)c(C(=O)N2CCC(c3c(F)cccc3F)C2)c1=O
InChIInChI=1S/C28H23ClF2N4O5/c1-39-20-7-4-8-21(40-2)24(20)35-25(16-11-17(29)13-32-12-16)33-26(36)23(28(35)38)27(37)34-10-9-15(14-34)22-18(30)5-3-6-19(22)31/h3-8,11-13,15,36H,9-10,14H2,1-2H3
InChIKeyRXODJCBKFMIXIZ-UHFFFAOYSA-N
XLogP4.58
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.96
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-butyl-5-[3-(4-chlorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137197878
3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxy-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 137198127
3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 137197834
3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxy-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 137197893
5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one
CID 137197941
2-butyl-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-(3-pyridin-2-ylpyrrolidine-1-carbonyl)pyrimidin-4-one
CID 137197871
2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137197990
2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 159163985
2-(1-cyclopropylpyrazol-3-yl)-3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxypyrimidin-4-one
CID 137198146
3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one
CID 137197915
3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-(4-fluorophenyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one
CID 160717003
3-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-(ethoxymethyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one
CID 159624060

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one?
The IUPAC name of 2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one (CID 137197865) is 2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one?
The canonical SMILES for 2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one is COc1cccc(OC)c1-n1c(-c2cncc(Cl)c2)nc(O)c(C(=O)N2CCC(c3c(F)cccc3F)C2)c1=O.
What is the InChIKey of 2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one?
The InChIKey is RXODJCBKFMIXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2N4O5/c1-39-20-7-4-8-21(40-2)24(20)35-25(16-11-17(29)13-32-12-16)33-26(36)23(28(35)38)27(37)34-10-9-15(14-34)22-18(30)5-3-6-19(22)31/h3-8,11-13,15,36H,9-10,14H2,1-2H3.
What are the key properties of 2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one?
2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one has a molecular weight of 568.96 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 137197865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).