[4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C28H22F4N4O4 — CID 25094632

About [4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

[4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25094632) has the molecular formula C28H22F4N4O4 and a molecular weight of 554.50 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: [4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 25094632
• Molecular Formula: C28H22F4N4O4
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.16
• IUPAC Name: [4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: Nc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(F)cc1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C2
• InChI: InChI=1S/C28H22F4N4O4/c29-19-8-6-18(7-9-19)24(17-4-2-1-3-5-17)36-25(37)22-14-15-35(16-23(22)34-26(36)33)27(38)39-20-10-12-21(13-11-20)40-28(30,31)32/h1-13,24H,14-16H2,(H2,33,34)
• InChIKey: VXIHZKWICCSIDN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of [4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25094632) is [4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for [4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Nc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(F)cc1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C2.

What is the InChIKey of [4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is VXIHZKWICCSIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O4/c29-19-8-6-18(7-9-19)24(17-4-2-1-3-5-17)36-25(37)22-14-15-35(16-23(22)34-26(36)33)27(38)39-20-10-12-21(13-11-20)40-28(30,31)32/h1-13,24H,14-16H2,(H2,33,34).

What are the key properties of [4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

[4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 554.50 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25094632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).