4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione

C16H18N2O3 — CID 90915823

IUPAC4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione
SMILESCC1(C)CC(=O)C2C(=NC(=O)NC2c2ccc(O)cc2)C1
InChIInChI=1S/C16H18N2O3/c1-16(2)7-11-13(12(20)8-16)14(18-15(21)17-11)9-3-5-10(19)6-4-9/h3-6,13-14,19H,7-8H2,1-2H3,(H,18,21)
InChIKeyVARLROPHSTZUDX-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.60
Rot. Bonds1

About 4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione

4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione (PubChem CID 90915823) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione
PubChem CID90915823
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione
SMILESCC1(C)CC(=O)C2C(=NC(=O)NC2c2ccc(O)cc2)C1
InChIInChI=1S/C16H18N2O3/c1-16(2)7-11-13(12(20)8-16)14(18-15(21)17-11)9-3-5-10(19)6-4-9/h3-6,13-14,19H,7-8H2,1-2H3,(H,18,21)
InChIKeyVARLROPHSTZUDX-UHFFFAOYSA-N
XLogP2.60
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione with MolForge

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Related Compounds

(10S)-10-(4-hydroxyphenyl)-7,7-dimethyl-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 6969516
4-(2-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-4,4a,6,8-tetrahydro-3H-quinazolin-5-one
CID 91363042
(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6962550
(6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6937678
(6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6985068
(9R)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7014014
cyclopentyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7080026
propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6961422
(6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6955252
(4S)-2-hydroxy-7,7-dimethyl-3-(piperazine-1-carbonyl)-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinolin-5-one
CID 135748387
(10S)-7,7-dimethyl-10-(4-methylphenyl)-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 7064451
(8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 11860928

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione?
The IUPAC name of 4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione (CID 90915823) is 4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione.
What is the SMILES notation for 4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione?
The canonical SMILES for 4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione is CC1(C)CC(=O)C2C(=NC(=O)NC2c2ccc(O)cc2)C1.
What is the InChIKey of 4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione?
The InChIKey is VARLROPHSTZUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-16(2)7-11-13(12(20)8-16)14(18-15(21)17-11)9-3-5-10(19)6-4-9/h3-6,13-14,19H,7-8H2,1-2H3,(H,18,21).
What are the key properties of 4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione?
4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione has a molecular weight of 286.33 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione is sourced from PubChem (CID 90915823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).