3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide

C22H22BrN3O3 — CID 30292156

IUPAC3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)C2CC2)cc1
InChIInChI=1S/C22H22BrN3O3/c1-29-18-7-2-15(3-8-18)13-26(17-5-6-17)21(27)10-11-25-14-24-20-9-4-16(23)12-19(20)22(25)28/h2-4,7-9,12,14,17H,5-6,10-11,13H2,1H3
InChIKeySOKPMLZAPBTZGU-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.75
Rot. Bonds7

About 3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide

3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 30292156) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID30292156
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)C2CC2)cc1
InChIInChI=1S/C22H22BrN3O3/c1-29-18-7-2-15(3-8-18)13-26(17-5-6-17)21(27)10-11-25-14-24-20-9-4-16(23)12-19(20)22(25)28/h2-4,7-9,12,14,17H,5-6,10-11,13H2,1H3
InChIKeySOKPMLZAPBTZGU-UHFFFAOYSA-N
XLogP3.75
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide (CID 30292156) is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)C2CC2)cc1.
What is the InChIKey of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is SOKPMLZAPBTZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-29-18-7-2-15(3-8-18)13-26(17-5-6-17)21(27)10-11-25-14-24-20-9-4-16(23)12-19(20)22(25)28/h2-4,7-9,12,14,17H,5-6,10-11,13H2,1H3.
What are the key properties of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide?
3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 456.34 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 30292156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).