4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-(2,4,6-trifluorophenyl)-1,4,6,8-tetrahydroquinazolin-5-one

C22H17ClF4N2O — CID 25030526

IUPAC4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-(2,4,6-trifluorophenyl)-1,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(c1c(F)cc(F)cc1F)=NC2c1ccc(F)cc1Cl
InChIInChI=1S/C22H17ClF4N2O/c1-22(2)8-16-19(17(30)9-22)20(12-4-3-10(24)5-13(12)23)29-21(28-16)18-14(26)6-11(25)7-15(18)27/h3-7,20H,8-9H2,1-2H3,(H,28,29)
InChIKeyDTRWKQUZPSTAPN-UHFFFAOYSA-N
MW436.84 g/mol
LogP5.63
Rot. Bonds2

About 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-(2,4,6-trifluorophenyl)-1,4,6,8-tetrahydroquinazolin-5-one

4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-(2,4,6-trifluorophenyl)-1,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 25030526) has the molecular formula C22H17ClF4N2O and a molecular weight of 436.84 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-(2,4,6-trifluorophenyl)-1,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-(2,4,6-trifluorophenyl)-1,4,6,8-tetrahydroquinazolin-5-one
PubChem CID25030526
Molecular FormulaC22H17ClF4N2O
Molecular Weight436.84 g/mol
Exact Mass436.10
IUPAC Name4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-(2,4,6-trifluorophenyl)-1,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(c1c(F)cc(F)cc1F)=NC2c1ccc(F)cc1Cl
InChIInChI=1S/C22H17ClF4N2O/c1-22(2)8-16-19(17(30)9-22)20(12-4-3-10(24)5-13(12)23)29-21(28-16)18-14(26)6-11(25)7-15(18)27/h3-7,20H,8-9H2,1-2H3,(H,28,29)
InChIKeyDTRWKQUZPSTAPN-UHFFFAOYSA-N
XLogP5.63
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.84
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-(2,4,6-trifluorophenyl)-1,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-(2,4,6-trifluorophenyl)-1,4,6,8-tetrahydroquinazolin-5-one (CID 25030526) is 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-(2,4,6-trifluorophenyl)-1,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-(2,4,6-trifluorophenyl)-1,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-(2,4,6-trifluorophenyl)-1,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)NC(c1c(F)cc(F)cc1F)=NC2c1ccc(F)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-(2,4,6-trifluorophenyl)-1,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is DTRWKQUZPSTAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N2O/c1-22(2)8-16-19(17(30)9-22)20(12-4-3-10(24)5-13(12)23)29-21(28-16)18-14(26)6-11(25)7-15(18)27/h3-7,20H,8-9H2,1-2H3,(H,28,29).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-(2,4,6-trifluorophenyl)-1,4,6,8-tetrahydroquinazolin-5-one?
4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-(2,4,6-trifluorophenyl)-1,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 436.84 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-(2,4,6-trifluorophenyl)-1,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 25030526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).