tert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane

C25H27Cl2N7O3 — CID 157077346

IUPACtert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)NC(C(=O)Nc1cc(-c2nc(N)nc3ccc(Cl)cc23)ccc1Cl)c1cnc[nH]1
InChIInChI=1S/C24H23Cl2N7O3.CH4/c1-24(2,3)36-23(35)33-20(18-10-28-11-29-18)21(34)30-17-8-12(4-6-15(17)26)19-14-9-13(25)5-7-16(14)31-22(27)32-19;/h4-11,20H,1-3H3,(H,28,29)(H,30,34)(H,33,35)(H2,27,31,32);1H4
InChIKeyADCXQXJXMPBJMS-UHFFFAOYSA-N
MW544.44 g/mol
LogP5.75
Rot. Bonds5

About tert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane

tert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane (PubChem CID 157077346) has the molecular formula C25H27Cl2N7O3 and a molecular weight of 544.44 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane
PubChem CID157077346
Molecular FormulaC25H27Cl2N7O3
Molecular Weight544.44 g/mol
Exact Mass543.16
IUPAC Nametert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)NC(C(=O)Nc1cc(-c2nc(N)nc3ccc(Cl)cc23)ccc1Cl)c1cnc[nH]1
InChIInChI=1S/C24H23Cl2N7O3.CH4/c1-24(2,3)36-23(35)33-20(18-10-28-11-29-18)21(34)30-17-8-12(4-6-15(17)26)19-14-9-13(25)5-7-16(14)31-22(27)32-19;/h4-11,20H,1-3H3,(H,28,29)(H,30,34)(H,33,35)(H2,27,31,32);1H4
InChIKeyADCXQXJXMPBJMS-UHFFFAOYSA-N
XLogP5.75
TPSA147.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.44
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane 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

tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 67197391
methyl 2-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 149222122
tert-butyl N-[2-[3-(2-amino-6-chloroquinazolin-4-yl)phenoxy]ethyl]carbamate
CID 67198645
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-[5-(5-amino-1-methylpyrazol-4-yl)-2-chlorophenyl]carbamate
CID 115112487
tert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate
CID 117471970
tert-butyl N-[1-(3-chlorophenyl)-2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]carbamate
CID 166212553
tert-butyl N-[1-[2-(2,5-dichlorophenyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 142632404
4-[5-(2-amino-6-chloroquinazolin-4-yl)-2-methoxyphenoxy]butanoic acid
CID 15947131
tert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 67048338
tert-butyl N-[5-[4-(butan-2-ylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-chlorophenyl]carbamate
CID 59354213
tert-butyl N-(4-chloro-6-methylquinolin-2-yl)carbamate
CID 14991373

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane?
The IUPAC name of tert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane (CID 157077346) is tert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane.
What is the SMILES notation for tert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane?
The canonical SMILES for tert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane is C.CC(C)(C)OC(=O)NC(C(=O)Nc1cc(-c2nc(N)nc3ccc(Cl)cc23)ccc1Cl)c1cnc[nH]1.
What is the InChIKey of tert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane?
The InChIKey is ADCXQXJXMPBJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N7O3.CH4/c1-24(2,3)36-23(35)33-20(18-10-28-11-29-18)21(34)30-17-8-12(4-6-15(17)26)19-14-9-13(25)5-7-16(14)31-22(27)32-19;/h4-11,20H,1-3H3,(H,28,29)(H,30,34)(H,33,35)(H2,27,31,32);1H4.
What are the key properties of tert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane?
tert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane has a molecular weight of 544.44 g/mol, XLogP of 5.75, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(2-amino-6-chloroquinazolin-4-yl)-2-chloroanilino]-1-(1H-imidazol-5-yl)-2-oxoethyl]carbamate;methane is sourced from PubChem (CID 157077346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).