acetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate

C17H19BrClN5O3 — CID 118725287

IUPACacetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate
SMILESCC(=O)O.Nc1nc(N)c2c(Cl)c(CNc3cccc(Br)c3)ccc2n1.O
InChIInChI=1S/C15H13BrClN5.C2H4O2.H2O/c16-9-2-1-3-10(6-9)20-7-8-4-5-11-12(13(8)17)14(18)22-15(19)21-11;1-2(3)4;/h1-6,20H,7H2,(H4,18,19,21,22);1H3,(H,3,4);1H2
InChIKeyJIXWFEYYKOMMGD-UHFFFAOYSA-N
MW456.73 g/mol
LogP3.09
Rot. Bonds3

About acetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate

acetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate (PubChem CID 118725287) has the molecular formula C17H19BrClN5O3 and a molecular weight of 456.73 g/mol. Its IUPAC name is acetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate.

Molecular Properties

Compound Nameacetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate
PubChem CID118725287
Molecular FormulaC17H19BrClN5O3
Molecular Weight456.73 g/mol
Exact Mass455.04
IUPAC Nameacetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate
SMILESCC(=O)O.Nc1nc(N)c2c(Cl)c(CNc3cccc(Br)c3)ccc2n1.O
InChIInChI=1S/C15H13BrClN5.C2H4O2.H2O/c16-9-2-1-3-10(6-9)20-7-8-4-5-11-12(13(8)17)14(18)22-15(19)21-11;1-2(3)4;/h1-6,20H,7H2,(H4,18,19,21,22);1H3,(H,3,4);1H2
InChIKeyJIXWFEYYKOMMGD-UHFFFAOYSA-N
XLogP3.09
TPSA158.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.73
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze acetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate 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

3-[(3-bromoanilino)methyl]thiophene-2-carboxylic acid
CID 103234465
methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
CID 102766439
3-[[(6-bromo-3-chloro-2-methylquinolin-4-yl)amino]methyl]-4-fluorobenzamide
CID 126565883
3-[(4-bromo-2-fluorophenyl)methylamino]-N-ethylbenzamide
CID 43231490
3-(3-bromoanilino)-N-methylpropanamide
CID 62324388
3-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-N,N-diethylbenzamide
CID 69017846
4-[(3-bromoanilino)methyl]benzoic acid
CID 39439101
3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine
CID 61299854
6-(benzenesulfonyl)-5-chloroquinazoline-2,4-diamine
CID 555157
methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43217500
ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
CID 107737654
3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid
CID 43321865

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate?
The IUPAC name of acetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate (CID 118725287) is acetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate.
What is the SMILES notation for acetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate?
The canonical SMILES for acetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate is CC(=O)O.Nc1nc(N)c2c(Cl)c(CNc3cccc(Br)c3)ccc2n1.O.
What is the InChIKey of acetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate?
The InChIKey is JIXWFEYYKOMMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN5.C2H4O2.H2O/c16-9-2-1-3-10(6-9)20-7-8-4-5-11-12(13(8)17)14(18)22-15(19)21-11;1-2(3)4;/h1-6,20H,7H2,(H4,18,19,21,22);1H3,(H,3,4);1H2.
What are the key properties of acetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate?
acetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate has a molecular weight of 456.73 g/mol, XLogP of 3.09, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-[(3-bromoanilino)methyl]-5-chloroquinazoline-2,4-diamine;hydrate is sourced from PubChem (CID 118725287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).