(R)-N-[(1R)-1-[2-(3,3-difluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

C20H27F2N3O2S — CID 169154711

IUPAC(R)-N-[(1R)-1-[2-(3,3-difluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(C3CC(F)(F)C3)n(C)c(=O)c2c1
InChIInChI=1S/C20H27F2N3O2S/c1-11-7-14(12(2)24-28(27)19(3,4)5)16-15(8-11)18(26)25(6)17(23-16)13-9-20(21,22)10-13/h7-8,12-13,24H,9-10H2,1-6H3/t12-,28-/m1/s1
InChIKeyOPOWSMAJSUBZDI-BODITIBLSA-N
MW411.52 g/mol
LogP3.87
Rot. Bonds4

About (R)-N-[(1R)-1-[2-(3,3-difluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[2-(3,3-difluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 169154711) has the molecular formula C20H27F2N3O2S and a molecular weight of 411.52 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[2-(3,3-difluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R)-1-[2-(3,3-difluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID169154711
Molecular FormulaC20H27F2N3O2S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name(R)-N-[(1R)-1-[2-(3,3-difluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(C3CC(F)(F)C3)n(C)c(=O)c2c1
InChIInChI=1S/C20H27F2N3O2S/c1-11-7-14(12(2)24-28(27)19(3,4)5)16-15(8-11)18(26)25(6)17(23-16)13-9-20(21,22)10-13/h7-8,12-13,24H,9-10H2,1-6H3/t12-,28-/m1/s1
InChIKeyOPOWSMAJSUBZDI-BODITIBLSA-N
XLogP3.87
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-oxo-3H-quinazolin-2-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 135815864
4-(4-oxo-3H-quinazolin-2-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 136033220
3,6-Dimethyl-2-propyl-8-(trifluoromethyl)quinazolin-4-one
CID 89659139
2-Butyl-6-methyl-3-[(2'-trifluoromethylsulfonamidobiphen-4-yl)-methyl]quinazolin-4(3H)-one
CID 131718092
8-Acetyl-2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethylquinazolin-4-one
CID 169154458
8-[(1R)-1-aminoethyl]-2-(3-fluorophenyl)-3,6-dimethylquinazolin-4-one
CID 169154491
8-Acetyl-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one
CID 169154595
(R)-N-[(1R)-1-[2-(3-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154625
(NZ,R)-N-[1-[2-(3,3-difluoroazetidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
CID 169154656
(R)-N-[(1R)-1-[2-(1-fluorocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154657
8-[(1R)-1-aminoethyl]-2-(3,3-difluorocyclobutyl)-3,6-dimethylquinazolin-4-one
CID 169154684
(R)-N-[(1R)-1-[2-(1-fluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154705

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[2-(3,3-difluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-1-[2-(3,3-difluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 169154711) is (R)-N-[(1R)-1-[2-(3,3-difluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-1-[2-(3,3-difluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-1-[2-(3,3-difluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is Cc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(C3CC(F)(F)C3)n(C)c(=O)c2c1.
What is the InChIKey of (R)-N-[(1R)-1-[2-(3,3-difluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is OPOWSMAJSUBZDI-BODITIBLSA-N. The full InChI is InChI=1S/C20H27F2N3O2S/c1-11-7-14(12(2)24-28(27)19(3,4)5)16-15(8-11)18(26)25(6)17(23-16)13-9-20(21,22)10-13/h7-8,12-13,24H,9-10H2,1-6H3/t12-,28-/m1/s1.
What are the key properties of (R)-N-[(1R)-1-[2-(3,3-difluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-1-[2-(3,3-difluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 411.52 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1R)-1-[2-(3,3-difluorocyclobutyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169154711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).