N-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholin-4-ylpropanamide

C21H22BrN5O2 — CID 10671481

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholin-4-ylpropanamide
SMILESO=C(CCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C21H22BrN5O2/c22-15-2-1-3-16(12-15)26-21-18-13-17(4-5-19(18)23-14-24-21)25-20(28)6-7-27-8-10-29-11-9-27/h1-5,12-14H,6-11H2,(H,25,28)(H,23,24,26)
InChIKeyQXXYOYCCHAEKLL-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.80
Rot. Bonds6

About N-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholin-4-ylpropanamide

N-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholin-4-ylpropanamide (PubChem CID 10671481) has the molecular formula C21H22BrN5O2 and a molecular weight of 456.34 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholin-4-ylpropanamide
PubChem CID10671481
Molecular FormulaC21H22BrN5O2
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholin-4-ylpropanamide
SMILESO=C(CCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C21H22BrN5O2/c22-15-2-1-3-16(12-15)26-21-18-13-17(4-5-19(18)23-14-24-21)25-20(28)6-7-27-8-10-29-11-9-27/h1-5,12-14H,6-11H2,(H,25,28)(H,23,24,26)
InChIKeyQXXYOYCCHAEKLL-UHFFFAOYSA-N
XLogP3.80
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholin-4-ylpropanamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholin-4-ylpropanamide (CID 10671481) is N-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholin-4-ylpropanamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholin-4-ylpropanamide is O=C(CCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholin-4-ylpropanamide?
The InChIKey is QXXYOYCCHAEKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2/c22-15-2-1-3-16(12-15)26-21-18-13-17(4-5-19(18)23-14-24-21)25-20(28)6-7-27-8-10-29-11-9-27/h1-5,12-14H,6-11H2,(H,25,28)(H,23,24,26).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholin-4-ylpropanamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholin-4-ylpropanamide has a molecular weight of 456.34 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 10671481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).