2-(difluoromethyl)-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]quinazolin-4-amine

C21H15F3N4O — CID 56574277

IUPAC2-(difluoromethyl)-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]quinazolin-4-amine
SMILESFc1ccc(Oc2cc(CNc3nc(C(F)F)nc4ccccc34)ccn2)cc1
InChIInChI=1S/C21H15F3N4O/c22-14-5-7-15(8-6-14)29-18-11-13(9-10-25-18)12-26-20-16-3-1-2-4-17(16)27-21(28-20)19(23)24/h1-11,19H,12H2,(H,26,27,28)
InChIKeyOUJQLVQQMQIUKD-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.51
Rot. Bonds6

About 2-(difluoromethyl)-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]quinazolin-4-amine

2-(difluoromethyl)-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]quinazolin-4-amine (PubChem CID 56574277) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]quinazolin-4-amine
PubChem CID56574277
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC Name2-(difluoromethyl)-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]quinazolin-4-amine
SMILESFc1ccc(Oc2cc(CNc3nc(C(F)F)nc4ccccc34)ccn2)cc1
InChIInChI=1S/C21H15F3N4O/c22-14-5-7-15(8-6-14)29-18-11-13(9-10-25-18)12-26-20-16-3-1-2-4-17(16)27-21(28-20)19(23)24/h1-11,19H,12H2,(H,26,27,28)
InChIKeyOUJQLVQQMQIUKD-UHFFFAOYSA-N
XLogP5.51
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1H-benzimidazol-2-amine
CID 133409971
2-(difluoromethyl)-N-[(4-methylphenyl)methyl]quinazolin-4-amine
CID 56553646
N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914207
[2-(4-fluorophenoxy)-4-pyridinyl]methanol
CID 61257536
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135857
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231831
N-[2-[[2-(4-fluorophenoxy)-4-pyridinyl]methylamino]-2-oxoethyl]propanamide
CID 51104118
(2R)-2-(carbamoylamino)-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]propanamide
CID 95326110
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001503
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977242
N-methyl-1-(2-naphthalen-2-yloxy-4-pyridinyl)methanamine
CID 62322369
1-[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidin-2-one
CID 56573974

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]quinazolin-4-amine?
The IUPAC name of 2-(difluoromethyl)-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]quinazolin-4-amine (CID 56574277) is 2-(difluoromethyl)-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]quinazolin-4-amine.
What is the SMILES notation for 2-(difluoromethyl)-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]quinazolin-4-amine?
The canonical SMILES for 2-(difluoromethyl)-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]quinazolin-4-amine is Fc1ccc(Oc2cc(CNc3nc(C(F)F)nc4ccccc34)ccn2)cc1.
What is the InChIKey of 2-(difluoromethyl)-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]quinazolin-4-amine?
The InChIKey is OUJQLVQQMQIUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c22-14-5-7-15(8-6-14)29-18-11-13(9-10-25-18)12-26-20-16-3-1-2-4-17(16)27-21(28-20)19(23)24/h1-11,19H,12H2,(H,26,27,28).
What are the key properties of 2-(difluoromethyl)-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]quinazolin-4-amine?
2-(difluoromethyl)-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]quinazolin-4-amine has a molecular weight of 396.37 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]quinazolin-4-amine is sourced from PubChem (CID 56574277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).