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

C22H25BrN6O — CID 127048981

IUPAC1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H25BrN6O/c23-16-5-4-6-17(13-16)27-21-19-14-18(7-8-20(19)25-15-26-21)28-22(30)24-9-12-29-10-2-1-3-11-29/h4-8,13-15H,1-3,9-12H2,(H2,24,28,30)(H,25,26,27)
InChIKeyIUIZAFLRGSJNCN-UHFFFAOYSA-N
MW469.39 g/mol
LogP4.74
Rot. Bonds6

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

1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea (PubChem CID 127048981) has the molecular formula C22H25BrN6O and a molecular weight of 469.39 g/mol. Its IUPAC name is 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea
PubChem CID127048981
Molecular FormulaC22H25BrN6O
Molecular Weight469.39 g/mol
Exact Mass468.13
IUPAC Name1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H25BrN6O/c23-16-5-4-6-17(13-16)27-21-19-14-18(7-8-20(19)25-15-26-21)28-22(30)24-9-12-29-10-2-1-3-11-29/h4-8,13-15H,1-3,9-12H2,(H2,24,28,30)(H,25,26,27)
InChIKeyIUIZAFLRGSJNCN-UHFFFAOYSA-N
XLogP4.74
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea with MolForge

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Related Compounds

Pd 168393
CID 4708
Pd 158780
CID 4707
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
4-N-(3-bromophenyl)-7-N-methylpyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328252
4-N-(3-bromophenyl)-7-N,7-N-dimethylpyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328253
4-N-(3-bromophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328258
4-N-(3-bromophenyl)-6-N,6-N-dimethylpyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328261
N4-(3-bromophenyl)-4,6,7-Quinazolinetriamine
CID 2426

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea (CID 127048981) is 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea is O=C(NCCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea?
The InChIKey is IUIZAFLRGSJNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O/c23-16-5-4-6-17(13-16)27-21-19-14-18(7-8-20(19)25-15-26-21)28-22(30)24-9-12-29-10-2-1-3-11-29/h4-8,13-15H,1-3,9-12H2,(H2,24,28,30)(H,25,26,27).
What are the key properties of 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea?
1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea has a molecular weight of 469.39 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromoanilino)quinazolin-6-yl]-3-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 127048981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).