7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C32H33F3N4O3 — CID 146389329

About 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one

7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 146389329) has the molecular formula C32H33F3N4O3 and a molecular weight of 578.64 g/mol. Its IUPAC name is 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• PubChem CID: 146389329
• Molecular Formula: C32H33F3N4O3
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.25
• IUPAC Name: 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3Cc4nc[nH]c(=O)c4CC3C)n2)cc1
• InChI: InChI=1S/C32H33F3N4O3/c1-19-13-26-27(36-18-37-31(26)40)15-25(19)30-29(32(33,34)35)20(2)14-28(38-30)39(16-21-5-9-23(41-3)10-6-21)17-22-7-11-24(42-4)12-8-22/h5-12,14,18-19,25H,13,15-17H2,1-4H3,(H,36,37,40)
• InChIKey: NZMFOEIYTHUTCZ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?

The IUPAC name of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 146389329) is 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

What is the SMILES notation for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?

The canonical SMILES for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3Cc4nc[nH]c(=O)c4CC3C)n2)cc1.

What is the InChIKey of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?

The InChIKey is NZMFOEIYTHUTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O3/c1-19-13-26-27(36-18-37-31(26)40)15-25(19)30-29(32(33,34)35)20(2)14-28(38-30)39(16-21-5-9-23(41-3)10-6-21)17-22-7-11-24(42-4)12-8-22/h5-12,14,18-19,25H,13,15-17H2,1-4H3,(H,36,37,40).

What are the key properties of 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?

7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 578.64 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 146389329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).