6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine

C18H14BrF5N4 — CID 174191129

IUPAC6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1c(C(C)Nc2nc(C(F)F)nc3cnc(Br)cc23)cccc1C(F)(F)F
InChIInChI=1S/C18H14BrF5N4/c1-8-10(4-3-5-12(8)18(22,23)24)9(2)26-16-11-6-14(19)25-7-13(11)27-17(28-16)15(20)21/h3-7,9,15H,1-2H3,(H,26,27,28)
InChIKeyPZJIETBKVILUDD-UHFFFAOYSA-N
MW461.23 g/mol
LogP6.23
Rot. Bonds4

About 6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine

6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 174191129) has the molecular formula C18H14BrF5N4 and a molecular weight of 461.23 g/mol. Its IUPAC name is 6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID174191129
Molecular FormulaC18H14BrF5N4
Molecular Weight461.23 g/mol
Exact Mass460.03
IUPAC Name6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1c(C(C)Nc2nc(C(F)F)nc3cnc(Br)cc23)cccc1C(F)(F)F
InChIInChI=1S/C18H14BrF5N4/c1-8-10(4-3-5-12(8)18(22,23)24)9(2)26-16-11-6-14(19)25-7-13(11)27-17(28-16)15(20)21/h3-7,9,15H,1-2H3,(H,26,27,28)
InChIKeyPZJIETBKVILUDD-UHFFFAOYSA-N
XLogP6.23
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.23
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-bromo-6-iodo-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 164568863
1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 166073257
1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one
CID 166073259
2-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1-cyclopropyl-2,2-difluoroethanone
CID 171513064
N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 170158881
2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine
CID 167153966
6-(1-methylcyclobutyl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
CID 163365447
6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 175374890
6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166014
6-dimethylphosphoryl-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-N-propan-2-ylquinazoline-4,7-diamine
CID 175261907
6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-2-methylquinazolin-4-amine
CID 166541195
2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinolin-4-amine
CID 175944503

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine (CID 174191129) is 6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine is Cc1c(C(C)Nc2nc(C(F)F)nc3cnc(Br)cc23)cccc1C(F)(F)F.
What is the InChIKey of 6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is PZJIETBKVILUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF5N4/c1-8-10(4-3-5-12(8)18(22,23)24)9(2)26-16-11-6-14(19)25-7-13(11)27-17(28-16)15(20)21/h3-7,9,15H,1-2H3,(H,26,27,28).
What are the key properties of 6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine?
6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 461.23 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(difluoromethyl)-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 174191129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).