3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one

C22H21F4N3O4 — CID 157073343

IUPAC3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESC=CC(=O)CCc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)N2CC(F)F
InChIInChI=1S/C22H21F4N3O4/c1-4-14(30)6-5-13-7-15-12(9-27-13)10-29(22(31)28(15)11-18(23)24)21-19(25)16(32-2)8-17(33-3)20(21)26/h4,7-9,18H,1,5-6,10-11H2,2-3H3
InChIKeyACRKYZRWVACHNP-UHFFFAOYSA-N
MW467.42 g/mol
LogP4.28
Rot. Bonds9

About 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one

3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 157073343) has the molecular formula C22H21F4N3O4 and a molecular weight of 467.42 g/mol. Its IUPAC name is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID157073343
Molecular FormulaC22H21F4N3O4
Molecular Weight467.42 g/mol
Exact Mass467.15
IUPAC Name3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESC=CC(=O)CCc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)N2CC(F)F
InChIInChI=1S/C22H21F4N3O4/c1-4-14(30)6-5-13-7-15-12(9-27-13)10-29(22(31)28(15)11-18(23)24)21-19(25)16(32-2)8-17(33-3)20(21)26/h4,7-9,18H,1,5-6,10-11H2,2-3H3
InChIKeyACRKYZRWVACHNP-UHFFFAOYSA-N
XLogP4.28
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 157073343) is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one is C=CC(=O)CCc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)N2CC(F)F.
What is the InChIKey of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is ACRKYZRWVACHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O4/c1-4-14(30)6-5-13-7-15-12(9-27-13)10-29(22(31)28(15)11-18(23)24)21-19(25)16(32-2)8-17(33-3)20(21)26/h4,7-9,18H,1,5-6,10-11H2,2-3H3.
What are the key properties of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 467.42 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 157073343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).