4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one

C21H17ClF3N3O — CID 25027541

IUPAC4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(c1ncc(F)cc1F)=NC2c1ccc(F)cc1Cl
InChIInChI=1S/C21H17ClF3N3O/c1-21(2)7-15-17(16(29)8-21)18(12-4-3-10(23)5-13(12)22)28-20(27-15)19-14(25)6-11(24)9-26-19/h3-6,9,18H,7-8H2,1-2H3,(H,27,28)
InChIKeyRINMHXVBPPTGII-UHFFFAOYSA-N
MW419.83 g/mol
LogP4.89
Rot. Bonds2

About 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one

4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 25027541) has the molecular formula C21H17ClF3N3O and a molecular weight of 419.83 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
PubChem CID25027541
Molecular FormulaC21H17ClF3N3O
Molecular Weight419.83 g/mol
Exact Mass419.10
IUPAC Name4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(c1ncc(F)cc1F)=NC2c1ccc(F)cc1Cl
InChIInChI=1S/C21H17ClF3N3O/c1-21(2)7-15-17(16(29)8-21)18(12-4-3-10(23)5-13(12)22)28-20(27-15)19-14(25)6-11(24)9-26-19/h3-6,9,18H,7-8H2,1-2H3,(H,27,28)
InChIKeyRINMHXVBPPTGII-UHFFFAOYSA-N
XLogP4.89
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one with MolForge

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Related Compounds

5-Pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-1,4-dihydro-6-methyl-, methyl ester, (4R)-
CID 489221
2-(pyridin-3-yl)-4-(2-chloro-4-fluorophenyl)-7,7-dimethyl-4,6,7,8-tetrahydroquinazolin-5(1H)-one
CID 25030295
methyl (4S)-4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 76318027
5-[(2,6-dichlorophenyl)methyl]-4-methyl-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 135448155
Bay 41-4109 less active enantiomer
CID 10188768
2-(Pyridin-2-yl)-4-phenyl-4,6,7,8-tetrahydroquinazolin-5(1h)-one
CID 25027298
4-(2-Chloro-4-fluorophenyl)-7,7-dimethyl-2-pyridin-4-yl-1,4,6,8-tetrahydroquinazolin-5-one
CID 25027539
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
4-(2-chloro-4-fluorophenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 25030750
Bay 41-4109 racemate
CID 9865484
4-(4-fluorophenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 25027297

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one (CID 25027541) is 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)NC(c1ncc(F)cc1F)=NC2c1ccc(F)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is RINMHXVBPPTGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O/c1-21(2)7-15-17(16(29)8-21)18(12-4-3-10(23)5-13(12)22)28-20(27-15)19-14(25)6-11(24)9-26-19/h3-6,9,18H,7-8H2,1-2H3,(H,27,28).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one?
4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 419.83 g/mol, XLogP of 4.89, 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)-2-(3,5-difluoro-2-pyridinyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 25027541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).