2-(4-bromophenyl)-6-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine

C25H24BrN3O3 — CID 68861701

IUPAC2-(4-bromophenyl)-6-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine
SMILESCOc1cc(CNc2nc(-c3ccc(Br)cc3)nc3ccc(C)cc23)cc(OC)c1OC
InChIInChI=1S/C25H24BrN3O3/c1-15-5-10-20-19(11-15)25(29-24(28-20)17-6-8-18(26)9-7-17)27-14-16-12-21(30-2)23(32-4)22(13-16)31-3/h5-13H,14H2,1-4H3,(H,27,28,29)
InChIKeyWFGYPVRXSYCTFO-UHFFFAOYSA-N
MW494.39 g/mol
LogP6.01
Rot. Bonds7

About 2-(4-bromophenyl)-6-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine

2-(4-bromophenyl)-6-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine (PubChem CID 68861701) has the molecular formula C25H24BrN3O3 and a molecular weight of 494.39 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine
PubChem CID68861701
Molecular FormulaC25H24BrN3O3
Molecular Weight494.39 g/mol
Exact Mass493.10
IUPAC Name2-(4-bromophenyl)-6-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine
SMILESCOc1cc(CNc2nc(-c3ccc(Br)cc3)nc3ccc(C)cc23)cc(OC)c1OC
InChIInChI=1S/C25H24BrN3O3/c1-15-5-10-20-19(11-15)25(29-24(28-20)17-6-8-18(26)9-7-17)27-14-16-12-21(30-2)23(32-4)22(13-16)31-3/h5-13H,14H2,1-4H3,(H,27,28,29)
InChIKeyWFGYPVRXSYCTFO-UHFFFAOYSA-N
XLogP6.01
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.39
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine?
The IUPAC name of 2-(4-bromophenyl)-6-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine (CID 68861701) is 2-(4-bromophenyl)-6-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine.
What is the SMILES notation for 2-(4-bromophenyl)-6-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine?
The canonical SMILES for 2-(4-bromophenyl)-6-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine is COc1cc(CNc2nc(-c3ccc(Br)cc3)nc3ccc(C)cc23)cc(OC)c1OC.
What is the InChIKey of 2-(4-bromophenyl)-6-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine?
The InChIKey is WFGYPVRXSYCTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O3/c1-15-5-10-20-19(11-15)25(29-24(28-20)17-6-8-18(26)9-7-17)27-14-16-12-21(30-2)23(32-4)22(13-16)31-3/h5-13H,14H2,1-4H3,(H,27,28,29).
What are the key properties of 2-(4-bromophenyl)-6-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine?
2-(4-bromophenyl)-6-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine has a molecular weight of 494.39 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 68861701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).