3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide

C18H15BrClFN4O2 — CID 141238309

IUPAC3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCBr
InChIInChI=1S/C18H15BrClFN4O2/c1-27-16-8-14-11(7-15(16)25-17(26)4-5-19)18(23-9-22-14)24-10-2-3-13(21)12(20)6-10/h2-3,6-9H,4-5H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyWDXBVDUHBVRCLH-UHFFFAOYSA-N
MW453.70 g/mol
LogP4.90
Rot. Bonds6

About 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide

3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide (PubChem CID 141238309) has the molecular formula C18H15BrClFN4O2 and a molecular weight of 453.70 g/mol. Its IUPAC name is 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide.

Molecular Properties

Compound Name3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
PubChem CID141238309
Molecular FormulaC18H15BrClFN4O2
Molecular Weight453.70 g/mol
Exact Mass452.01
IUPAC Name3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCBr
InChIInChI=1S/C18H15BrClFN4O2/c1-27-16-8-14-11(7-15(16)25-17(26)4-5-19)18(23-9-22-14)24-10-2-3-13(21)12(20)6-10/h2-3,6-9H,4-5H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyWDXBVDUHBVRCLH-UHFFFAOYSA-N
XLogP4.90
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.70
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413
N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]pentanamide
CID 142735679
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(diethylamino)-2-fluorobut-2-enamide
CID 140723094
N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide
CID 90322885
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-pyrrolidin-1-ylbut-2-enamide
CID 71244665
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide
CID 143645931
2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid
CID 25224747
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide
CID 78160786
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 11511163

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide?
The IUPAC name of 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide (CID 141238309) is 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide.
What is the SMILES notation for 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide?
The canonical SMILES for 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCBr.
What is the InChIKey of 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide?
The InChIKey is WDXBVDUHBVRCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClFN4O2/c1-27-16-8-14-11(7-15(16)25-17(26)4-5-19)18(23-9-22-14)24-10-2-3-13(21)12(20)6-10/h2-3,6-9H,4-5H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide?
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide has a molecular weight of 453.70 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide is sourced from PubChem (CID 141238309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).