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

C21H16Cl2F3N3O2 — CID 135865157

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

7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865157) has the molecular formula C21H16Cl2F3N3O2 and a molecular weight of 470.28 g/mol. Its IUPAC name is 7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 135865157
• Molecular Formula: C21H16Cl2F3N3O2
• Molecular Weight: 470.28 g/mol
• Exact Mass: 469.06
• IUPAC Name: 7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCN(Cc1cc(Cl)cc(Cl)c1O)C2
• InChI: InChI=1S/C21H16Cl2F3N3O2/c22-14-7-12(18(30)16(23)8-14)9-29-6-5-15-17(10-29)27-19(28-20(15)31)11-1-3-13(4-2-11)21(24,25)26/h1-4,7-8,30H,5-6,9-10H2,(H,27,28,31)
• InChIKey: BXAWNUYPBSXLCL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.28
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865157) is 7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCN(Cc1cc(Cl)cc(Cl)c1O)C2.

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

The InChIKey is BXAWNUYPBSXLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O2/c22-14-7-12(18(30)16(23)8-14)9-29-6-5-15-17(10-29)27-19(28-20(15)31)11-1-3-13(4-2-11)21(24,25)26/h1-4,7-8,30H,5-6,9-10H2,(H,27,28,31).

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

7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 470.28 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3,5-dichloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).