2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H18F3N3O4 — CID 135916542

About 2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135916542) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135916542
• Molecular Formula: C21H18F3N3O4
• Molecular Weight: 433.39 g/mol
• Exact Mass: 433.12
• IUPAC Name: 2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccc(O)c(O)c1O)CC2
• InChI: InChI=1S/C21H18F3N3O4/c22-21(23,24)13-4-1-11(2-5-13)19-25-15-7-8-27(10-14(15)20(31)26-19)9-12-3-6-16(28)18(30)17(12)29/h1-6,28-30H,7-10H2,(H,25,26,31)
• InChIKey: MBDDWOWCRPIAOB-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 109.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.39
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135916542) is 2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccc(O)c(O)c1O)CC2.

What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is MBDDWOWCRPIAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c22-21(23,24)13-4-1-11(2-5-13)19-25-15-7-8-27(10-14(15)20(31)26-19)9-12-3-6-16(28)18(30)17(12)29/h1-6,28-30H,7-10H2,(H,25,26,31).

What are the key properties of 2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 433.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135916542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).