N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(2-methylphenyl)propanamide

C25H20F3N3O3 — CID 177351838

IUPACN-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CC(C(=O)NCc1ccc(F)cc1F)n1c(=O)[nH]c2ccc(F)cc2c1=O
InChIInChI=1S/C25H20F3N3O3/c1-14-4-2-3-5-15(14)10-22(23(32)29-13-16-6-7-18(27)12-20(16)28)31-24(33)19-11-17(26)8-9-21(19)30-25(31)34/h2-9,11-12,22H,10,13H2,1H3,(H,29,32)(H,30,34)
InChIKeyHFHYCTKVOBLVKC-UHFFFAOYSA-N
MW467.45 g/mol
LogP3.52
Rot. Bonds6

About N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(2-methylphenyl)propanamide

N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(2-methylphenyl)propanamide (PubChem CID 177351838) has the molecular formula C25H20F3N3O3 and a molecular weight of 467.45 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(2-methylphenyl)propanamide
PubChem CID177351838
Molecular FormulaC25H20F3N3O3
Molecular Weight467.45 g/mol
Exact Mass467.15
IUPAC NameN-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CC(C(=O)NCc1ccc(F)cc1F)n1c(=O)[nH]c2ccc(F)cc2c1=O
InChIInChI=1S/C25H20F3N3O3/c1-14-4-2-3-5-15(14)10-22(23(32)29-13-16-6-7-18(27)12-20(16)28)31-24(33)19-11-17(26)8-9-21(19)30-25(31)34/h2-9,11-12,22H,10,13H2,1H3,(H,29,32)(H,30,34)
InChIKeyHFHYCTKVOBLVKC-UHFFFAOYSA-N
XLogP3.52
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(2-methylphenyl)propanamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(2-methylphenyl)propanamide (CID 177351838) is N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(2-methylphenyl)propanamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(2-methylphenyl)propanamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(2-methylphenyl)propanamide is Cc1ccccc1CC(C(=O)NCc1ccc(F)cc1F)n1c(=O)[nH]c2ccc(F)cc2c1=O.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(2-methylphenyl)propanamide?
The InChIKey is HFHYCTKVOBLVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3/c1-14-4-2-3-5-15(14)10-22(23(32)29-13-16-6-7-18(27)12-20(16)28)31-24(33)19-11-17(26)8-9-21(19)30-25(31)34/h2-9,11-12,22H,10,13H2,1H3,(H,29,32)(H,30,34).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(2-methylphenyl)propanamide?
N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(2-methylphenyl)propanamide has a molecular weight of 467.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 177351838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).