4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid

C15H17F2N3O2 — CID 122059166

IUPAC4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1nc(C(F)F)nc2ccccc12
InChIInChI=1S/C15H17F2N3O2/c1-15(2,8-7-11(21)22)20-13-9-5-3-4-6-10(9)18-14(19-13)12(16)17/h3-6,12H,7-8H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyGBRRYEXMGKMONL-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.62
Rot. Bonds6

About 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid

4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid (PubChem CID 122059166) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid
PubChem CID122059166
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1nc(C(F)F)nc2ccccc12
InChIInChI=1S/C15H17F2N3O2/c1-15(2,8-7-11(21)22)20-13-9-5-3-4-6-10(9)18-14(19-13)12(16)17/h3-6,12H,7-8H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyGBRRYEXMGKMONL-UHFFFAOYSA-N
XLogP3.62
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-2-phenylbutan-2-ol
CID 133495767
4-methyl-4-[(2-methylquinolin-4-yl)amino]pentanoic acid
CID 62041805
(2R)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 122050851
(2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 122049640
2-(difluoromethyl)-N-[(4-methylphenyl)methyl]quinazolin-4-amine
CID 56553646
2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-N-pyridin-2-ylacetamide
CID 133367596
4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid
CID 62042866
[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]oxetan-3-yl]methanol
CID 133398979
4-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)pentanoic acid
CID 62044633
1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 133366706
N-cyclopent-3-en-1-yl-2-(difluoromethyl)quinazolin-4-amine
CID 133362263
2-(difluoromethyl)-N-[(4-methoxyoxan-4-yl)methyl]quinazolin-4-amine
CID 133399873

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid (CID 122059166) is 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)Nc1nc(C(F)F)nc2ccccc12.
What is the InChIKey of 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid?
The InChIKey is GBRRYEXMGKMONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-15(2,8-7-11(21)22)20-13-9-5-3-4-6-10(9)18-14(19-13)12(16)17/h3-6,12H,7-8H2,1-2H3,(H,21,22)(H,18,19,20).
What are the key properties of 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid?
4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid has a molecular weight of 309.32 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 122059166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).