1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride

C20H20ClF2N3O — CID 160669496

IUPAC1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride
SMILESCC(F)c1ccc2c(NCC3CC3)nc(=O)n(-c3ccccc3Cl)c2c1.F
InChIInChI=1S/C20H19ClFN3O.FH/c1-12(22)14-8-9-15-18(10-14)25(17-5-3-2-4-16(17)21)20(26)24-19(15)23-11-13-6-7-13;/h2-5,8-10,12-13H,6-7,11H2,1H3,(H,23,24,26);1H
InChIKeyRMSYQOPLQSRGMP-UHFFFAOYSA-N
MW391.85 g/mol
LogP5.04
Rot. Bonds5

About 1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride

1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride (PubChem CID 160669496) has the molecular formula C20H20ClF2N3O and a molecular weight of 391.85 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride
PubChem CID160669496
Molecular FormulaC20H20ClF2N3O
Molecular Weight391.85 g/mol
Exact Mass391.13
IUPAC Name1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride
SMILESCC(F)c1ccc2c(NCC3CC3)nc(=O)n(-c3ccccc3Cl)c2c1.F
InChIInChI=1S/C20H19ClFN3O.FH/c1-12(22)14-8-9-15-18(10-14)25(17-5-3-2-4-16(17)21)20(26)24-19(15)23-11-13-6-7-13;/h2-5,8-10,12-13H,6-7,11H2,1H3,(H,23,24,26);1H
InChIKeyRMSYQOPLQSRGMP-UHFFFAOYSA-N
XLogP5.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.85
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(trifluoromethoxy)quinazolin-2-one
CID 148724212
6-chloro-1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(trifluoromethyl)quinazolin-2-one
CID 150054326
7-bromo-1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-6-fluoroquinazolin-2-one
CID 151034532
1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
CID 148514727
7-chloro-1-(2-chlorophenyl)-6-fluoro-4-(methylamino)quinazolin-2-one
CID 159860748
6-chloro-1-(2-chlorophenyl)-7-cyclopropyl-4-[(3R)-3-hydroxybutyl]quinazolin-2-one
CID 157209085
1-(2-chlorophenyl)-7-cyclopropyl-4-pentylquinazolin-2-one
CID 158836321
1-(2-chlorophenyl)-4-(2-methoxyethylamino)-7-methylpyrido[2,3-d]pyrimidin-2-one
CID 158585099
4-amino-1-(2-chlorophenyl)-7-(trifluoromethoxy)quinazolin-2-one
CID 147238184
4-[(2R)-2-aminobut-3-ynyl]-1-(2-chlorophenyl)-7-cyclopropylquinazolin-2-one
CID 175429137
7-cyclopropyl-4-(cyclopropylmethylamino)-1-(1,2,3,4-tetrahydropyrazin-5-yl)quinazolin-2-one;molecular hydrogen
CID 166161564
1-(2-chlorophenyl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]-7-methylpyrido[2,3-d]pyrimidin-2-one
CID 158418655

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride?
The IUPAC name of 1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride (CID 160669496) is 1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride.
What is the SMILES notation for 1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride?
The canonical SMILES for 1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride is CC(F)c1ccc2c(NCC3CC3)nc(=O)n(-c3ccccc3Cl)c2c1.F.
What is the InChIKey of 1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride?
The InChIKey is RMSYQOPLQSRGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O.FH/c1-12(22)14-8-9-15-18(10-14)25(17-5-3-2-4-16(17)21)20(26)24-19(15)23-11-13-6-7-13;/h2-5,8-10,12-13H,6-7,11H2,1H3,(H,23,24,26);1H.
What are the key properties of 1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride?
1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride has a molecular weight of 391.85 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride is sourced from PubChem (CID 160669496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).