1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-chloroethyl)urea

C17H15BrClN5O — CID 11611500

IUPAC1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-chloroethyl)urea
SMILESO=C(NCCCl)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C17H15BrClN5O/c18-11-2-1-3-12(8-11)23-16-14-9-13(24-17(25)20-7-6-19)4-5-15(14)21-10-22-16/h1-5,8-10H,6-7H2,(H2,20,24,25)(H,21,22,23)
InChIKeyMBAKBFMFUHKHAN-UHFFFAOYSA-N
MW420.70 g/mol
LogP4.50
Rot. Bonds5

About 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-chloroethyl)urea

1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-chloroethyl)urea (PubChem CID 11611500) has the molecular formula C17H15BrClN5O and a molecular weight of 420.70 g/mol. Its IUPAC name is 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-chloroethyl)urea.

Molecular Properties

Compound Name1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-chloroethyl)urea
PubChem CID11611500
Molecular FormulaC17H15BrClN5O
Molecular Weight420.70 g/mol
Exact Mass419.01
IUPAC Name1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-chloroethyl)urea
SMILESO=C(NCCCl)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C17H15BrClN5O/c18-11-2-1-3-12(8-11)23-16-14-9-13(24-17(25)20-7-6-19)4-5-15(14)21-10-22-16/h1-5,8-10H,6-7H2,(H2,20,24,25)(H,21,22,23)
InChIKeyMBAKBFMFUHKHAN-UHFFFAOYSA-N
XLogP4.50
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.70
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pd 168393
CID 4708
N4-(3-Bromophenyl)quinazoline-4,6-diamine
CID 5328042
N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-butynamide
CID 2776
(2E)-N-(4-((3-bromophenyl)amino)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 5328969
N-(4-m-Tolylamino-quinazolin-6-yl)-acrylamide
CID 9995195
N-(4-Phenylamino-quinazolin-6-YL)-acrylamide
CID 10401956
N4-(3-bromophenyl)-4,6,7-Quinazolinetriamine
CID 2426
6-Amino-4-[(3-bromophenyl)amino]-7-(methylamino)quinazoline
CID 4706
PD 174265
CID 4709
7-Amino-4-[(3-bromophenyl)amino]quinazoline
CID 5328045
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-[methyl(prop-2-en-1-yl)amino]but-2-ynamide
CID 5328959
(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-enamide
CID 5328982

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-chloroethyl)urea?
The IUPAC name of 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-chloroethyl)urea (CID 11611500) is 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-chloroethyl)urea.
What is the SMILES notation for 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-chloroethyl)urea?
The canonical SMILES for 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-chloroethyl)urea is O=C(NCCCl)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-chloroethyl)urea?
The InChIKey is MBAKBFMFUHKHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN5O/c18-11-2-1-3-12(8-11)23-16-14-9-13(24-17(25)20-7-6-19)4-5-15(14)21-10-22-16/h1-5,8-10H,6-7H2,(H2,20,24,25)(H,21,22,23).
What are the key properties of 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-chloroethyl)urea?
1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-chloroethyl)urea has a molecular weight of 420.70 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-chloroethyl)urea is sourced from PubChem (CID 11611500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).