2-[4-[N-methyl-4-(trifluoromethoxy)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C21H15F3N4O3 — CID 137002281

IUPAC2-[4-[N-methyl-4-(trifluoromethoxy)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H15F3N4O3/c1-28(14-4-8-16(9-5-14)31-21(22,23)24)13-2-6-15(7-3-13)30-20-26-18-12-25-11-10-17(18)19(29)27-20/h2-12H,1H3,(H,26,27,29)
InChIKeySFRJWPCNFRDUBU-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.78
Rot. Bonds5

About 2-[4-[N-methyl-4-(trifluoromethoxy)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[4-[N-methyl-4-(trifluoromethoxy)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137002281) has the molecular formula C21H15F3N4O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is 2-[4-[N-methyl-4-(trifluoromethoxy)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[N-methyl-4-(trifluoromethoxy)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137002281
Molecular FormulaC21H15F3N4O3
Molecular Weight428.37 g/mol
Exact Mass428.11
IUPAC Name2-[4-[N-methyl-4-(trifluoromethoxy)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H15F3N4O3/c1-28(14-4-8-16(9-5-14)31-21(22,23)24)13-2-6-15(7-3-13)30-20-26-18-12-25-11-10-17(18)19(29)27-20/h2-12H,1H3,(H,26,27,29)
InChIKeySFRJWPCNFRDUBU-UHFFFAOYSA-N
XLogP4.78
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[N-methyl-4-(trifluoromethoxy)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(2-Propoxy-phenyl)-3H-pyrido[3,4-d]pyrimidin-4-one
CID 135504134
1-(2,4-Difluorobenzyl)-6-{[3-(Trifluoromethyl)pyridin-2-Yl]oxy}quinazolin-4(1h)-One
CID 71563398
3-(4-[(1-Cyclobutyl-4-piperidinyl)oxy]phenyl)-2-methylpyrido[3,4-d]pyrimidin-4(3H)-one
CID 23151312
1-[(2,4-Difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridyl]oxy]quinazolin-4-one
CID 51033687
1-(p-Tolylmethyl)-6-[[3-(trifluoromethyl)-2-pyridyl]oxy]quinazolin-4-one
CID 51033690
1-[(2,4-Difluorophenyl)methyl]-6-[[3-(trifluoromethyl)-4-pyridyl]oxy]quinazolin-4-one
CID 58439396
1-Benzyl-6-[[3-(trifluoromethyl)-2-pyridyl]oxy]quinazolin-4-one
CID 58439406
N-[(3-methoxyphenyl)methyl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-2-carboxamide
CID 135982291
2-(4-Chlorophenoxy)pyrido[3,4-d]pyrimidin-4-ol
CID 136053686
2-Phenoxypyrido[3,4-d]pyrimidin-4-ol
CID 136053691
2-(4-Methoxyphenyl)-3-(3-pyridinyl)-4-quinazolinone
CID 829454
2-(pyridin-4-ylmethylamino)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
CID 10293612

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-methyl-4-(trifluoromethoxy)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[N-methyl-4-(trifluoromethoxy)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137002281) is 2-[4-[N-methyl-4-(trifluoromethoxy)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[N-methyl-4-(trifluoromethoxy)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[N-methyl-4-(trifluoromethoxy)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is CN(c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-[N-methyl-4-(trifluoromethoxy)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is SFRJWPCNFRDUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3/c1-28(14-4-8-16(9-5-14)31-21(22,23)24)13-2-6-15(7-3-13)30-20-26-18-12-25-11-10-17(18)19(29)27-20/h2-12H,1H3,(H,26,27,29).
What are the key properties of 2-[4-[N-methyl-4-(trifluoromethoxy)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-[N-methyl-4-(trifluoromethoxy)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 428.37 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-methyl-4-(trifluoromethoxy)anilino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137002281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).