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

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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).