2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one

C22H20ClFN4O — CID 30318576

IUPAC2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2c(nc(Nc3ccc(Cl)cc3)nc2Nc2ccc(F)cc2)C1
InChIInChI=1S/C22H20ClFN4O/c1-22(2)11-17-19(18(29)12-22)20(25-15-9-5-14(24)6-10-15)28-21(27-17)26-16-7-3-13(23)4-8-16/h3-10H,11-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyQESQXFCLJZXGNW-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.91
Rot. Bonds4

About 2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one

2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one (PubChem CID 30318576) has the molecular formula C22H20ClFN4O and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one.

Molecular Properties

Compound Name2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
PubChem CID30318576
Molecular FormulaC22H20ClFN4O
Molecular Weight410.88 g/mol
Exact Mass410.13
IUPAC Name2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2c(nc(Nc3ccc(Cl)cc3)nc2Nc2ccc(F)cc2)C1
InChIInChI=1S/C22H20ClFN4O/c1-22(2)11-17-19(18(29)12-22)20(25-15-9-5-14(24)6-10-15)28-21(27-17)26-16-7-3-13(23)4-8-16/h3-10H,11-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyQESQXFCLJZXGNW-UHFFFAOYSA-N
XLogP5.91
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The IUPAC name of 2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one (CID 30318576) is 2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one.
What is the SMILES notation for 2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The canonical SMILES for 2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one is CC1(C)CC(=O)c2c(nc(Nc3ccc(Cl)cc3)nc2Nc2ccc(F)cc2)C1.
What is the InChIKey of 2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The InChIKey is QESQXFCLJZXGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O/c1-22(2)11-17-19(18(29)12-22)20(25-15-9-5-14(24)6-10-15)28-21(27-17)26-16-7-3-13(23)4-8-16/h3-10H,11-12H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one has a molecular weight of 410.88 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one is sourced from PubChem (CID 30318576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).