1,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinazoline-2,5-dione

C18H19F3N2O2 — CID 4157867

IUPAC1,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinazoline-2,5-dione
SMILESCN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C18H19F3N2O2/c1-17(2)8-12-14(13(24)9-17)15(22-16(25)23(12)3)10-4-6-11(7-5-10)18(19,20)21/h4-7,15H,8-9H2,1-3H3,(H,22,25)
InChIKeyGPGODZUAJFJQAG-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.04
Rot. Bonds1

About 1,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinazoline-2,5-dione

1,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinazoline-2,5-dione (PubChem CID 4157867) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 1,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinazoline-2,5-dione.

Molecular Properties

Compound Name1,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinazoline-2,5-dione
PubChem CID4157867
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name1,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinazoline-2,5-dione
SMILESCN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C18H19F3N2O2/c1-17(2)8-12-14(13(24)9-17)15(22-16(25)23(12)3)10-4-6-11(7-5-10)18(19,20)21/h4-7,15H,8-9H2,1-3H3,(H,22,25)
InChIKeyGPGODZUAJFJQAG-UHFFFAOYSA-N
XLogP4.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinazoline-2,5-dione?
The IUPAC name of 1,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinazoline-2,5-dione (CID 4157867) is 1,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinazoline-2,5-dione.
What is the SMILES notation for 1,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinazoline-2,5-dione?
The canonical SMILES for 1,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinazoline-2,5-dione is CN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of 1,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinazoline-2,5-dione?
The InChIKey is GPGODZUAJFJQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-17(2)8-12-14(13(24)9-17)15(22-16(25)23(12)3)10-4-6-11(7-5-10)18(19,20)21/h4-7,15H,8-9H2,1-3H3,(H,22,25).
What are the key properties of 1,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinazoline-2,5-dione?
1,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinazoline-2,5-dione has a molecular weight of 352.36 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-4-[4-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinazoline-2,5-dione is sourced from PubChem (CID 4157867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).