1-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-3-propylurea

C20H20BrClFN5O2 — CID 141171359

IUPAC1-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-3-propylurea
SMILESCCCNC(=O)NCCOc1ccc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2c1
InChIInChI=1S/C20H20BrClFN5O2/c1-2-7-24-20(29)25-8-9-30-12-3-4-13-16(10-12)26-11-27-19(13)28-15-6-5-14(21)17(22)18(15)23/h3-6,10-11H,2,7-9H2,1H3,(H2,24,25,29)(H,26,27,28)
InChIKeyYFGIXFXREHFEIF-UHFFFAOYSA-N
MW496.77 g/mol
LogP5.02
Rot. Bonds8

About 1-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-3-propylurea

1-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-3-propylurea (PubChem CID 141171359) has the molecular formula C20H20BrClFN5O2 and a molecular weight of 496.77 g/mol. Its IUPAC name is 1-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-3-propylurea.

Molecular Properties

Compound Name1-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-3-propylurea
PubChem CID141171359
Molecular FormulaC20H20BrClFN5O2
Molecular Weight496.77 g/mol
Exact Mass495.05
IUPAC Name1-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-3-propylurea
SMILESCCCNC(=O)NCCOc1ccc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2c1
InChIInChI=1S/C20H20BrClFN5O2/c1-2-7-24-20(29)25-8-9-30-12-3-4-13-16(10-12)26-11-27-19(13)28-15-6-5-14(21)17(22)18(15)23/h3-6,10-11H,2,7-9H2,1H3,(H2,24,25,29)(H,26,27,28)
InChIKeyYFGIXFXREHFEIF-UHFFFAOYSA-N
XLogP5.02
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.77
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[4-bromo-2-(trifluoromethyl)anilino]quinazolin-7-yl]oxyethyl]acetamide
CID 141171354
tert-butyl N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate
CID 91012570
7-(2-aminoethoxy)-N-(4-bromo-5-chloro-2-fluorophenyl)quinazolin-4-amine
CID 141171360
[4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate
CID 171852899
N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]morpholine-4-carboxamide
CID 16679153
7-(2-aminoethoxy)-N-(4-bromo-3-chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 69100203
4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine
CID 142692092
7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol
CID 70801324
2-[4-(4-bromo-2,3-difluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69309002
1-[2-(3-bromophenoxy)ethyl]-3-propylurea
CID 47130861
N-(4-chloro-2-fluorophenyl)-7-[2-(3,5-dimethyl-1,2,4-triazol-4-yl)ethoxy]quinazolin-4-amine
CID 150106082
(3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 90187722

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-3-propylurea?
The IUPAC name of 1-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-3-propylurea (CID 141171359) is 1-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-3-propylurea.
What is the SMILES notation for 1-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-3-propylurea?
The canonical SMILES for 1-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-3-propylurea is CCCNC(=O)NCCOc1ccc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2c1.
What is the InChIKey of 1-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-3-propylurea?
The InChIKey is YFGIXFXREHFEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClFN5O2/c1-2-7-24-20(29)25-8-9-30-12-3-4-13-16(10-12)26-11-27-19(13)28-15-6-5-14(21)17(22)18(15)23/h3-6,10-11H,2,7-9H2,1H3,(H2,24,25,29)(H,26,27,28).
What are the key properties of 1-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-3-propylurea?
1-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-3-propylurea has a molecular weight of 496.77 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-3-propylurea is sourced from PubChem (CID 141171359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).