N-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-methylanilino)quinazoline-2-carboxamide

C24H21BrN4O2 — CID 53020322

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-methylanilino)quinazoline-2-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)c1nc(Nc2ccc(C)cc2)c2ccccc2n1
InChIInChI=1S/C24H21BrN4O2/c1-15-7-10-18(11-8-15)27-22-19-5-3-4-6-20(19)28-23(29-22)24(30)26-14-16-13-17(25)9-12-21(16)31-2/h3-13H,14H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyWEBSBLVWLPKEBE-UHFFFAOYSA-N
MW477.36 g/mol
LogP5.38
Rot. Bonds6

About N-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-methylanilino)quinazoline-2-carboxamide

N-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-methylanilino)quinazoline-2-carboxamide (PubChem CID 53020322) has the molecular formula C24H21BrN4O2 and a molecular weight of 477.36 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-methylanilino)quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-methylanilino)quinazoline-2-carboxamide
PubChem CID53020322
Molecular FormulaC24H21BrN4O2
Molecular Weight477.36 g/mol
Exact Mass476.08
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-methylanilino)quinazoline-2-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)c1nc(Nc2ccc(C)cc2)c2ccccc2n1
InChIInChI=1S/C24H21BrN4O2/c1-15-7-10-18(11-8-15)27-22-19-5-3-4-6-20(19)28-23(29-22)24(30)26-14-16-13-17(25)9-12-21(16)31-2/h3-13H,14H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyWEBSBLVWLPKEBE-UHFFFAOYSA-N
XLogP5.38
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-methylanilino)quinazoline-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-methylanilino)quinazoline-2-carboxamide (CID 53020322) is N-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-methylanilino)quinazoline-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-methylanilino)quinazoline-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-methylanilino)quinazoline-2-carboxamide is COc1ccc(Br)cc1CNC(=O)c1nc(Nc2ccc(C)cc2)c2ccccc2n1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-methylanilino)quinazoline-2-carboxamide?
The InChIKey is WEBSBLVWLPKEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O2/c1-15-7-10-18(11-8-15)27-22-19-5-3-4-6-20(19)28-23(29-22)24(30)26-14-16-13-17(25)9-12-21(16)31-2/h3-13H,14H2,1-2H3,(H,26,30)(H,27,28,29).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-methylanilino)quinazoline-2-carboxamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-methylanilino)quinazoline-2-carboxamide has a molecular weight of 477.36 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-methylanilino)quinazoline-2-carboxamide is sourced from PubChem (CID 53020322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).