ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate

C27H26F3N5O3 — CID 21114372

About ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 21114372) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate
• PubChem CID: 21114372
• Molecular Formula: C27H26F3N5O3
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.20
• IUPAC Name: ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2nc(-c3ccc(F)cc3C)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)CC1
• InChI: InChI=1S/C27H26F3N5O3/c1-3-38-25(36)16-9-11-34(12-10-16)26-32-22(18-8-7-17(28)13-15(18)2)19-14-31-27(37)35(24(19)33-26)23-20(29)5-4-6-21(23)30/h4-8,13,16H,3,9-12,14H2,1-2H3,(H,31,37)
• InChIKey: VBPRDTNZCVKPNV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate (CID 21114372) is ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(-c3ccc(F)cc3C)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)CC1.

What is the InChIKey of ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate?

The InChIKey is VBPRDTNZCVKPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-3-38-25(36)16-9-11-34(12-10-16)26-32-22(18-8-7-17(28)13-15(18)2)19-14-31-27(37)35(24(19)33-26)23-20(29)5-4-6-21(23)30/h4-8,13,16H,3,9-12,14H2,1-2H3,(H,31,37).

What are the key properties of ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate?

ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 525.53 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 21114372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).