2-[3-fluoro-4-(N-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C20H15FN4O2 — CID 137002297

IUPAC2-[3-fluoro-4-(N-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(c1ccccc1)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1F
InChIInChI=1S/C20H15FN4O2/c1-25(13-5-3-2-4-6-13)18-8-7-14(11-16(18)21)27-20-23-17-12-22-10-9-15(17)19(26)24-20/h2-12H,1H3,(H,23,24,26)
InChIKeyYKNIDCVIHXRDHC-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.02
Rot. Bonds4

About 2-[3-fluoro-4-(N-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[3-fluoro-4-(N-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137002297) has the molecular formula C20H15FN4O2 and a molecular weight of 362.36 g/mol. Its IUPAC name is 2-[3-fluoro-4-(N-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-fluoro-4-(N-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137002297
Molecular FormulaC20H15FN4O2
Molecular Weight362.36 g/mol
Exact Mass362.12
IUPAC Name2-[3-fluoro-4-(N-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(c1ccccc1)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1F
InChIInChI=1S/C20H15FN4O2/c1-25(13-5-3-2-4-6-13)18-8-7-14(11-16(18)21)27-20-23-17-12-22-10-9-15(17)19(26)24-20/h2-12H,1H3,(H,23,24,26)
InChIKeyYKNIDCVIHXRDHC-UHFFFAOYSA-N
XLogP4.02
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-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
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboxamide
CID 31568455
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
CID 44399215
N-(2-(4-methoxyphenyl)-1-oxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)isonicotinamide
CID 44586717

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(N-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[3-fluoro-4-(N-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137002297) is 2-[3-fluoro-4-(N-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-fluoro-4-(N-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-fluoro-4-(N-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is CN(c1ccccc1)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1F.
What is the InChIKey of 2-[3-fluoro-4-(N-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YKNIDCVIHXRDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2/c1-25(13-5-3-2-4-6-13)18-8-7-14(11-16(18)21)27-20-23-17-12-22-10-9-15(17)19(26)24-20/h2-12H,1H3,(H,23,24,26).
What are the key properties of 2-[3-fluoro-4-(N-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[3-fluoro-4-(N-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 362.36 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(N-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137002297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).