tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid

C25H30ClN3O3 — CID 90236686

IUPACtert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
SMILESCCCCc1cccc(-n2c(C(C)N(C(=O)O)C(C)(C)C)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C25H30ClN3O3/c1-6-7-10-17-11-8-12-18(15-17)28-22(16(2)29(24(31)32)25(3,4)5)27-20-14-9-13-19(26)21(20)23(28)30/h8-9,11-16H,6-7,10H2,1-5H3,(H,31,32)
InChIKeyQAIYLCFWYMPMSO-UHFFFAOYSA-N
MW455.99 g/mol
LogP6.22
Rot. Bonds6

About tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid

tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid (PubChem CID 90236686) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
PubChem CID90236686
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Nametert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
SMILESCCCCc1cccc(-n2c(C(C)N(C(=O)O)C(C)(C)C)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C25H30ClN3O3/c1-6-7-10-17-11-8-12-18(15-17)28-22(16(2)29(24(31)32)25(3,4)5)27-20-14-9-13-19(26)21(20)23(28)30/h8-9,11-16H,6-7,10H2,1-5H3,(H,31,32)
InChIKeyQAIYLCFWYMPMSO-UHFFFAOYSA-N
XLogP6.22
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline
CID 118276348
tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid
CID 166666957
tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571451
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-[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
[(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid
CID 118571369
tert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571498
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid (CID 90236686) is tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid is CCCCc1cccc(-n2c(C(C)N(C(=O)O)C(C)(C)C)nc3cccc(Cl)c3c2=O)c1.
What is the InChIKey of tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The InChIKey is QAIYLCFWYMPMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-6-7-10-17-11-8-12-18(15-17)28-22(16(2)29(24(31)32)25(3,4)5)27-20-14-9-13-19(26)21(20)23(28)30/h8-9,11-16H,6-7,10H2,1-5H3,(H,31,32).
What are the key properties of tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid has a molecular weight of 455.99 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 90236686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).