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

C21H19ClFN3O — CID 25027539

IUPAC4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-pyridin-4-yl-1,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(c1ccncc1)=NC2c1ccc(F)cc1Cl
InChIInChI=1S/C21H19ClFN3O/c1-21(2)10-16-18(17(27)11-21)19(14-4-3-13(23)9-15(14)22)26-20(25-16)12-5-7-24-8-6-12/h3-9,19H,10-11H2,1-2H3,(H,25,26)
InChIKeyZFKUTNGFMZQNLX-UHFFFAOYSA-N
MW383.85 g/mol
LogP4.61
Rot. Bonds2

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

4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-pyridin-4-yl-1,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 25027539) has the molecular formula C21H19ClFN3O and a molecular weight of 383.85 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-pyridin-4-yl-1,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-pyridin-4-yl-1,4,6,8-tetrahydroquinazolin-5-one
PubChem CID25027539
Molecular FormulaC21H19ClFN3O
Molecular Weight383.85 g/mol
Exact Mass383.12
IUPAC Name4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-pyridin-4-yl-1,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(c1ccncc1)=NC2c1ccc(F)cc1Cl
InChIInChI=1S/C21H19ClFN3O/c1-21(2)10-16-18(17(27)11-21)19(14-4-3-13(23)9-15(14)22)26-20(25-16)12-5-7-24-8-6-12/h3-9,19H,10-11H2,1-2H3,(H,25,26)
InChIKeyZFKUTNGFMZQNLX-UHFFFAOYSA-N
XLogP4.61
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-pyridin-4-yl-1,4,6,8-tetrahydroquinazolin-5-one with MolForge

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Launch Full Analysis

Related Compounds

7-(4-Chlorophenyl)-2-methyl-5-oxo-4-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 2864129
2-(pyridin-3-yl)-4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-4,6,7,8-tetrahydroquinazolin-5(1H)-one
CID 25030295
3-chloro-5-[6-(2-fluorophenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one
CID 44529366
3-chloro-5-[6-(2-chlorophenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one
CID 44529840
3-chloro-5-[6-(4-fluorophenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one
CID 57808498
4-(3-Chlorophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
CID 2893639
4-(4-Chlorophenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
CID 2894009
5-[(2,6-dichlorophenyl)methyl]-4-methyl-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 135448155
2-(Pyridin-2-yl)-4-phenyl-4,6,7,8-tetrahydroquinazolin-5(1h)-one
CID 25027298
4-(2-Chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
CID 25027541
4-(2-chloro-4-fluorophenyl)-2-pyrazin-2-yl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 25027762
4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 25030747

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-pyridin-4-yl-1,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-pyridin-4-yl-1,4,6,8-tetrahydroquinazolin-5-one (CID 25027539) is 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-pyridin-4-yl-1,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-pyridin-4-yl-1,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-pyridin-4-yl-1,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)NC(c1ccncc1)=NC2c1ccc(F)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-pyridin-4-yl-1,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is ZFKUTNGFMZQNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O/c1-21(2)10-16-18(17(27)11-21)19(14-4-3-13(23)9-15(14)22)26-20(25-16)12-5-7-24-8-6-12/h3-9,19H,10-11H2,1-2H3,(H,25,26).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-pyridin-4-yl-1,4,6,8-tetrahydroquinazolin-5-one?
4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-pyridin-4-yl-1,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 383.85 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-2-pyridin-4-yl-1,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 25027539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).