1-acetyl-3-(benzylamino)-6-(1,1,1,2-tetrafluoropropan-2-yl)-4H-quinazolin-2-one

C20H19F4N3O2 — CID 59476925

IUPAC1-acetyl-3-(benzylamino)-6-(1,1,1,2-tetrafluoropropan-2-yl)-4H-quinazolin-2-one
SMILESCC(=O)N1C(=O)N(NCc2ccccc2)Cc2cc(C(C)(F)C(F)(F)F)ccc21
InChIInChI=1S/C20H19F4N3O2/c1-13(28)27-17-9-8-16(19(2,21)20(22,23)24)10-15(17)12-26(18(27)29)25-11-14-6-4-3-5-7-14/h3-10,25H,11-12H2,1-2H3
InChIKeyVRUFYUGKENDIAD-UHFFFAOYSA-N
MW409.38 g/mol
LogP4.43
Rot. Bonds4

About 1-acetyl-3-(benzylamino)-6-(1,1,1,2-tetrafluoropropan-2-yl)-4H-quinazolin-2-one

1-acetyl-3-(benzylamino)-6-(1,1,1,2-tetrafluoropropan-2-yl)-4H-quinazolin-2-one (PubChem CID 59476925) has the molecular formula C20H19F4N3O2 and a molecular weight of 409.38 g/mol. Its IUPAC name is 1-acetyl-3-(benzylamino)-6-(1,1,1,2-tetrafluoropropan-2-yl)-4H-quinazolin-2-one.

Molecular Properties

Compound Name1-acetyl-3-(benzylamino)-6-(1,1,1,2-tetrafluoropropan-2-yl)-4H-quinazolin-2-one
PubChem CID59476925
Molecular FormulaC20H19F4N3O2
Molecular Weight409.38 g/mol
Exact Mass409.14
IUPAC Name1-acetyl-3-(benzylamino)-6-(1,1,1,2-tetrafluoropropan-2-yl)-4H-quinazolin-2-one
SMILESCC(=O)N1C(=O)N(NCc2ccccc2)Cc2cc(C(C)(F)C(F)(F)F)ccc21
InChIInChI=1S/C20H19F4N3O2/c1-13(28)27-17-9-8-16(19(2,21)20(22,23)24)10-15(17)12-26(18(27)29)25-11-14-6-4-3-5-7-14/h3-10,25H,11-12H2,1-2H3
InChIKeyVRUFYUGKENDIAD-UHFFFAOYSA-N
XLogP4.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-(benzylamino)-6-(1,1,1,2-tetrafluoropropan-2-yl)-4H-quinazolin-2-one?
The IUPAC name of 1-acetyl-3-(benzylamino)-6-(1,1,1,2-tetrafluoropropan-2-yl)-4H-quinazolin-2-one (CID 59476925) is 1-acetyl-3-(benzylamino)-6-(1,1,1,2-tetrafluoropropan-2-yl)-4H-quinazolin-2-one.
What is the SMILES notation for 1-acetyl-3-(benzylamino)-6-(1,1,1,2-tetrafluoropropan-2-yl)-4H-quinazolin-2-one?
The canonical SMILES for 1-acetyl-3-(benzylamino)-6-(1,1,1,2-tetrafluoropropan-2-yl)-4H-quinazolin-2-one is CC(=O)N1C(=O)N(NCc2ccccc2)Cc2cc(C(C)(F)C(F)(F)F)ccc21.
What is the InChIKey of 1-acetyl-3-(benzylamino)-6-(1,1,1,2-tetrafluoropropan-2-yl)-4H-quinazolin-2-one?
The InChIKey is VRUFYUGKENDIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O2/c1-13(28)27-17-9-8-16(19(2,21)20(22,23)24)10-15(17)12-26(18(27)29)25-11-14-6-4-3-5-7-14/h3-10,25H,11-12H2,1-2H3.
What are the key properties of 1-acetyl-3-(benzylamino)-6-(1,1,1,2-tetrafluoropropan-2-yl)-4H-quinazolin-2-one?
1-acetyl-3-(benzylamino)-6-(1,1,1,2-tetrafluoropropan-2-yl)-4H-quinazolin-2-one has a molecular weight of 409.38 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-(benzylamino)-6-(1,1,1,2-tetrafluoropropan-2-yl)-4H-quinazolin-2-one is sourced from PubChem (CID 59476925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).