tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid

C23H26ClN3O3 — CID 166666957

IUPACtert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid
SMILESCC(C)[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C23H26ClN3O3/c1-14(2)19(27(22(29)30)23(3,4)5)20-25-17-13-9-12-16(24)18(17)21(28)26(20)15-10-7-6-8-11-15/h6-14,19H,1-5H3,(H,29,30)/t19-/m1/s1
InChIKeyKGFXYUBATVJEGA-LJQANCHMSA-N
MW427.93 g/mol
LogP5.51
Rot. Bonds4

About tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid

tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid (PubChem CID 166666957) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid
PubChem CID166666957
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Nametert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid
SMILESCC(C)[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C23H26ClN3O3/c1-14(2)19(27(22(29)30)23(3,4)5)20-25-17-13-9-12-16(24)18(17)21(28)26(20)15-10-7-6-8-11-15/h6-14,19H,1-5H3,(H,29,30)/t19-/m1/s1
InChIKeyKGFXYUBATVJEGA-LJQANCHMSA-N
XLogP5.51
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 90236686
2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline
CID 118276348
tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571553
tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571574
tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571838
tert-butyl-[1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571785
tert-butyl-[(1S)-1-[3-(3-carbamoyl-2-methylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571782
tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571449
tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571448
tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571451
2-(1-aminopropyl)-5-chloro-3-phenylquinazolin-4-one;hydrochloride
CID 155191424
tert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571498

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid (CID 166666957) is tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid is CC(C)[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid?
The InChIKey is KGFXYUBATVJEGA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-14(2)19(27(22(29)30)23(3,4)5)20-25-17-13-9-12-16(24)18(17)21(28)26(20)15-10-7-6-8-11-15/h6-14,19H,1-5H3,(H,29,30)/t19-/m1/s1.
What are the key properties of tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid?
tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid has a molecular weight of 427.93 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid is sourced from PubChem (CID 166666957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).