3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-(oxan-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-one

C30H29ClF2N6O4 — CID 155046662

About 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-(oxan-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-one

3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-(oxan-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 155046662) has the molecular formula C30H29ClF2N6O4 and a molecular weight of 611.05 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-(oxan-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-(oxan-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 155046662
• Molecular Formula: C30H29ClF2N6O4
• Molecular Weight: 611.05 g/mol
• Exact Mass: 610.19
• IUPAC Name: 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-(oxan-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-one
• SMILES: CCn1c(COCc2ccccc2)nn(-c2nc3c(cc2F)C(=O)N(c2c(F)cccc2Cl)CN3C2CCOCC2)c1=O
• InChI: InChI=1S/C30H29ClF2N6O4/c1-2-36-25(17-43-16-19-7-4-3-5-8-19)35-39(30(36)41)28-24(33)15-21-27(34-28)37(20-11-13-42-14-12-20)18-38(29(21)40)26-22(31)9-6-10-23(26)32/h3-10,15,20H,2,11-14,16-18H2,1H3
• InChIKey: GKHNJXJRIWPMOB-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 94.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.05
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-(oxan-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-(oxan-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-one (CID 155046662) is 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-(oxan-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-(oxan-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-(oxan-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-one is CCn1c(COCc2ccccc2)nn(-c2nc3c(cc2F)C(=O)N(c2c(F)cccc2Cl)CN3C2CCOCC2)c1=O.

What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-(oxan-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is GKHNJXJRIWPMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N6O4/c1-2-36-25(17-43-16-19-7-4-3-5-8-19)35-39(30(36)41)28-24(33)15-21-27(34-28)37(20-11-13-42-14-12-20)18-38(29(21)40)26-22(31)9-6-10-23(26)32/h3-10,15,20H,2,11-14,16-18H2,1H3.

What are the key properties of 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-(oxan-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-one?

3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-(oxan-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 611.05 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-(oxan-4-yl)-2H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155046662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).