[(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid

C21H22Cl2N4O3 — CID 118571369

IUPAC[(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid
SMILESC[C@@H](c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccc(N)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H22Cl2N4O3/c1-11(27(20(29)30)21(2,3)4)18-25-17-15(23)9-8-14(22)16(17)19(28)26(18)13-7-5-6-12(24)10-13/h5-11H,24H2,1-4H3,(H,29,30)/t11-/m0/s1
InChIKeyQHRKTTDEBLFYRS-NSHDSACASA-N
MW449.34 g/mol
LogP5.11
Rot. Bonds3

About [(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid

[(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid (PubChem CID 118571369) has the molecular formula C21H22Cl2N4O3 and a molecular weight of 449.34 g/mol. Its IUPAC name is [(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid
PubChem CID118571369
Molecular FormulaC21H22Cl2N4O3
Molecular Weight449.34 g/mol
Exact Mass448.11
IUPAC Name[(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid
SMILESC[C@@H](c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccc(N)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H22Cl2N4O3/c1-11(27(20(29)30)21(2,3)4)18-25-17-15(23)9-8-14(22)16(17)19(28)26(18)13-7-5-6-12(24)10-13/h5-11H,24H2,1-4H3,(H,29,30)/t11-/m0/s1
InChIKeyQHRKTTDEBLFYRS-NSHDSACASA-N
XLogP5.11
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.34
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[1-[5,8-dichloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571830
tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid
CID 118571286
tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid
CID 139556617
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-[(1S)-1-(8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamic acid
CID 118276359
tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid
CID 166666957
tert-butyl-[(1S)-1-[3-(3-carbamoylphenyl)-8-cyano-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571786
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-[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-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571838

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid?
The IUPAC name of [(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid (CID 118571369) is [(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid?
The canonical SMILES for [(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid is C[C@@H](c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccc(N)c1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of [(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid?
The InChIKey is QHRKTTDEBLFYRS-NSHDSACASA-N. The full InChI is InChI=1S/C21H22Cl2N4O3/c1-11(27(20(29)30)21(2,3)4)18-25-17-15(23)9-8-14(22)16(17)19(28)26(18)13-7-5-6-12(24)10-13/h5-11H,24H2,1-4H3,(H,29,30)/t11-/m0/s1.
What are the key properties of [(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid?
[(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid has a molecular weight of 449.34 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid is sourced from PubChem (CID 118571369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).