3-[[4-(difluoromethoxy)phenyl]methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one

C25H23F2N3O5 — CID 6615142

IUPAC3-[[4-(difluoromethoxy)phenyl]methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2NCc2ccc(OC(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C25H23F2N3O5/c1-32-20-12-16(13-21(33-2)22(20)34-3)23-29-19-7-5-4-6-18(19)24(31)30(23)28-14-15-8-10-17(11-9-15)35-25(26)27/h4-13,25,28H,14H2,1-3H3
InChIKeyVTWIQFPKTKXVQW-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.43
Rot. Bonds9

About 3-[[4-(difluoromethoxy)phenyl]methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one

3-[[4-(difluoromethoxy)phenyl]methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one (PubChem CID 6615142) has the molecular formula C25H23F2N3O5 and a molecular weight of 483.47 g/mol. Its IUPAC name is 3-[[4-(difluoromethoxy)phenyl]methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(difluoromethoxy)phenyl]methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
PubChem CID6615142
Molecular FormulaC25H23F2N3O5
Molecular Weight483.47 g/mol
Exact Mass483.16
IUPAC Name3-[[4-(difluoromethoxy)phenyl]methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2NCc2ccc(OC(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C25H23F2N3O5/c1-32-20-12-16(13-21(33-2)22(20)34-3)23-29-19-7-5-4-6-18(19)24(31)30(23)28-14-15-8-10-17(11-9-15)35-25(26)27/h4-13,25,28H,14H2,1-3H3
InChIKeyVTWIQFPKTKXVQW-UHFFFAOYSA-N
XLogP4.43
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one
CID 23907241
3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one
CID 24990560
3-[(2-ethoxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
CID 23761607
3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
CID 6615114
3-[(4-bromophenyl)methylamino]-2-(2-methoxyphenyl)quinazolin-4-one
CID 24987957
3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
CID 15996903
3-amino-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
CID 777426
3-(benzylamino)-2-(4-fluorophenyl)quinazolin-4-one
CID 3389245
2-(3,4-dimethoxyphenyl)-3-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]quinazolin-4-one
CID 46498369
2-(3-methylphenyl)-3-[(3-phenoxyphenyl)methylamino]quinazolin-4-one
CID 23769692
3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one
CID 135871074
4-(difluoromethoxy)-N-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 9105716

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethoxy)phenyl]methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[[4-(difluoromethoxy)phenyl]methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one (CID 6615142) is 3-[[4-(difluoromethoxy)phenyl]methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[[4-(difluoromethoxy)phenyl]methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[[4-(difluoromethoxy)phenyl]methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one is COc1cc(-c2nc3ccccc3c(=O)n2NCc2ccc(OC(F)F)cc2)cc(OC)c1OC.
What is the InChIKey of 3-[[4-(difluoromethoxy)phenyl]methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
The InChIKey is VTWIQFPKTKXVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O5/c1-32-20-12-16(13-21(33-2)22(20)34-3)23-29-19-7-5-4-6-18(19)24(31)30(23)28-14-15-8-10-17(11-9-15)35-25(26)27/h4-13,25,28H,14H2,1-3H3.
What are the key properties of 3-[[4-(difluoromethoxy)phenyl]methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one?
3-[[4-(difluoromethoxy)phenyl]methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one has a molecular weight of 483.47 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethoxy)phenyl]methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 6615142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).