1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

C25H21F5N4O2 — CID 146547077

IUPAC1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cc(N)cc2F)C(=O)N1C
InChIInChI=1S/C25H21F5N4O2/c1-12-16-4-3-13(24(35)32-10-17-19(27)6-14(26)7-20(17)28)5-23(16)34(25(36)33(12)2)11-18-21(29)8-15(31)9-22(18)30/h3-9,12H,10-11,31H2,1-2H3,(H,32,35)
InChIKeyUHIVNWNLUZWZJF-UHFFFAOYSA-N
MW504.46 g/mol
LogP5.03
Rot. Bonds5

About 1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide

1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (PubChem CID 146547077) has the molecular formula C25H21F5N4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
PubChem CID146547077
Molecular FormulaC25H21F5N4O2
Molecular Weight504.46 g/mol
Exact Mass504.16
IUPAC Name1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cc(N)cc2F)C(=O)N1C
InChIInChI=1S/C25H21F5N4O2/c1-12-16-4-3-13(24(35)32-10-17-19(27)6-14(26)7-20(17)28)5-23(16)34(25(36)33(12)2)11-18-21(29)8-15(31)9-22(18)30/h3-9,12H,10-11,31H2,1-2H3,(H,32,35)
InChIKeyUHIVNWNLUZWZJF-UHFFFAOYSA-N
XLogP5.03
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The IUPAC name of 1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (CID 146547077) is 1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.
What is the SMILES notation for 1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The canonical SMILES for 1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is CC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cc(N)cc2F)C(=O)N1C.
What is the InChIKey of 1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The InChIKey is UHIVNWNLUZWZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N4O2/c1-12-16-4-3-13(24(35)32-10-17-19(27)6-14(26)7-20(17)28)5-23(16)34(25(36)33(12)2)11-18-21(29)8-15(31)9-22(18)30/h3-9,12H,10-11,31H2,1-2H3,(H,32,35).
What are the key properties of 1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide has a molecular weight of 504.46 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 146547077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).