2-[[3-(cyclohexylmethyl)-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-6-(trifluoromethyl)benzonitrile

C25H24F3N3O2 — CID 90015468

IUPAC2-[[3-(cyclohexylmethyl)-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-6-(trifluoromethyl)benzonitrile
SMILESCc1cccc2c1c(=O)n(CC1CCCCC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIInChI=1S/C25H24F3N3O2/c1-16-7-5-12-21-22(16)23(32)31(14-17-8-3-2-4-9-17)24(33)30(21)15-18-10-6-11-20(19(18)13-29)25(26,27)28/h5-7,10-12,17H,2-4,8-9,14-15H2,1H3
InChIKeyDOOQBWHYRZSTJD-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.99
Rot. Bonds4

About 2-[[3-(cyclohexylmethyl)-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-6-(trifluoromethyl)benzonitrile

2-[[3-(cyclohexylmethyl)-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-6-(trifluoromethyl)benzonitrile (PubChem CID 90015468) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-[[3-(cyclohexylmethyl)-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[3-(cyclohexylmethyl)-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-6-(trifluoromethyl)benzonitrile
PubChem CID90015468
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name2-[[3-(cyclohexylmethyl)-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-6-(trifluoromethyl)benzonitrile
SMILESCc1cccc2c1c(=O)n(CC1CCCCC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIInChI=1S/C25H24F3N3O2/c1-16-7-5-12-21-22(16)23(32)31(14-17-8-3-2-4-9-17)24(33)30(21)15-18-10-6-11-20(19(18)13-29)25(26,27)28/h5-7,10-12,17H,2-4,8-9,14-15H2,1H3
InChIKeyDOOQBWHYRZSTJD-UHFFFAOYSA-N
XLogP4.99
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclohexylmethyl)-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[3-(cyclohexylmethyl)-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-6-(trifluoromethyl)benzonitrile (CID 90015468) is 2-[[3-(cyclohexylmethyl)-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[[3-(cyclohexylmethyl)-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[3-(cyclohexylmethyl)-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-6-(trifluoromethyl)benzonitrile is Cc1cccc2c1c(=O)n(CC1CCCCC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[[3-(cyclohexylmethyl)-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-6-(trifluoromethyl)benzonitrile?
The InChIKey is DOOQBWHYRZSTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-16-7-5-12-21-22(16)23(32)31(14-17-8-3-2-4-9-17)24(33)30(21)15-18-10-6-11-20(19(18)13-29)25(26,27)28/h5-7,10-12,17H,2-4,8-9,14-15H2,1H3.
What are the key properties of 2-[[3-(cyclohexylmethyl)-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-6-(trifluoromethyl)benzonitrile?
2-[[3-(cyclohexylmethyl)-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-6-(trifluoromethyl)benzonitrile has a molecular weight of 455.48 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclohexylmethyl)-5-methyl-2,4-dioxoquinazolin-1-yl]methyl]-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90015468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).