(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one

C19H20F2N2O2 — CID 9008120

IUPAC(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCC[C@H](C)N1C(=O)c2ccccc2N[C@@H]1c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H20F2N2O2/c1-3-12(2)23-17(13-8-10-14(11-9-13)25-19(20)21)22-16-7-5-4-6-15(16)18(23)24/h4-12,17,19,22H,3H2,1-2H3/t12-,17-/m0/s1
InChIKeyKRSSUXCMNDMOPI-SJCJKPOMSA-N
MW346.38 g/mol
LogP4.65
Rot. Bonds5

About (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one

(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 9008120) has the molecular formula C19H20F2N2O2 and a molecular weight of 346.38 g/mol. Its IUPAC name is (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID9008120
Molecular FormulaC19H20F2N2O2
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCC[C@H](C)N1C(=O)c2ccccc2N[C@@H]1c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H20F2N2O2/c1-3-12(2)23-17(13-8-10-14(11-9-13)25-19(20)21)22-16-7-5-4-6-15(16)18(23)24/h4-12,17,19,22H,3H2,1-2H3/t12-,17-/m0/s1
InChIKeyKRSSUXCMNDMOPI-SJCJKPOMSA-N
XLogP4.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butan-2-yl-2-(4-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779004
(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one
CID 9008382
(2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008066
2-[4-[(2S)-3-[(2R)-butan-2-yl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 94452264
(2S)-3-[(2S)-butan-2-yl]-2-(3,4-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008031
(2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012010
3-butan-2-yl-2-(3-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779036
(2R)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008174
(2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008176
(2R)-3-[(2R)-butan-2-yl]-2-thiophen-3-yl-1,2-dihydroquinazolin-4-one
CID 9007953
(2S)-3-[(2S)-butan-2-yl]-2-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007947
(2R)-3-[(2S)-butan-2-yl]-2-thiophen-3-yl-1,2-dihydroquinazolin-4-one
CID 9007955

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one (CID 9008120) is (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one is CC[C@H](C)N1C(=O)c2ccccc2N[C@@H]1c1ccc(OC(F)F)cc1.
What is the InChIKey of (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is KRSSUXCMNDMOPI-SJCJKPOMSA-N. The full InChI is InChI=1S/C19H20F2N2O2/c1-3-12(2)23-17(13-8-10-14(11-9-13)25-19(20)21)22-16-7-5-4-6-15(16)18(23)24/h4-12,17,19,22H,3H2,1-2H3/t12-,17-/m0/s1.
What are the key properties of (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 346.38 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9008120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).