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

C25H23F3N4O2 — CID 142502708

IUPAC3,4-dimethyl-1-[(2-methyl-4-pyridinyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCc1cc(CN2C(=O)N(C)C(C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)ccn1
InChIInChI=1S/C25H23F3N4O2/c1-14-8-16(6-7-29-14)13-32-23-9-17(4-5-19(23)15(2)31(3)25(32)34)24(33)30-12-20-21(27)10-18(26)11-22(20)28/h4-11,15H,12-13H2,1-3H3,(H,30,33)
InChIKeyWYXUJTCALRBHPU-UHFFFAOYSA-N
MW468.48 g/mol
LogP4.87
Rot. Bonds5

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

3,4-dimethyl-1-[(2-methyl-4-pyridinyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (PubChem CID 142502708) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 3,4-dimethyl-1-[(2-methyl-4-pyridinyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3,4-dimethyl-1-[(2-methyl-4-pyridinyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
PubChem CID142502708
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name3,4-dimethyl-1-[(2-methyl-4-pyridinyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
SMILESCc1cc(CN2C(=O)N(C)C(C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)ccn1
InChIInChI=1S/C25H23F3N4O2/c1-14-8-16(6-7-29-14)13-32-23-9-17(4-5-19(23)15(2)31(3)25(32)34)24(33)30-12-20-21(27)10-18(26)11-22(20)28/h4-11,15H,12-13H2,1-3H3,(H,30,33)
InChIKeyWYXUJTCALRBHPU-UHFFFAOYSA-N
XLogP4.87
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-[(2-methyl-4-pyridinyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The IUPAC name of 3,4-dimethyl-1-[(2-methyl-4-pyridinyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide (CID 142502708) is 3,4-dimethyl-1-[(2-methyl-4-pyridinyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide.
What is the SMILES notation for 3,4-dimethyl-1-[(2-methyl-4-pyridinyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The canonical SMILES for 3,4-dimethyl-1-[(2-methyl-4-pyridinyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is Cc1cc(CN2C(=O)N(C)C(C)c3ccc(C(=O)NCc4c(F)cc(F)cc4F)cc32)ccn1.
What is the InChIKey of 3,4-dimethyl-1-[(2-methyl-4-pyridinyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
The InChIKey is WYXUJTCALRBHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c1-14-8-16(6-7-29-14)13-32-23-9-17(4-5-19(23)15(2)31(3)25(32)34)24(33)30-12-20-21(27)10-18(26)11-22(20)28/h4-11,15H,12-13H2,1-3H3,(H,30,33).
What are the key properties of 3,4-dimethyl-1-[(2-methyl-4-pyridinyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide?
3,4-dimethyl-1-[(2-methyl-4-pyridinyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide has a molecular weight of 468.48 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[(2-methyl-4-pyridinyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 142502708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).