2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile

C22H19FN4O3 — CID 90247655

IUPAC2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile
SMILESN#Cc1cc(COc2cc3n(c(=O)n2)CCCN3)ccc1Oc1cccc(CF)c1
InChIInChI=1S/C22H19FN4O3/c23-12-15-3-1-4-18(10-15)30-19-6-5-16(9-17(19)13-24)14-29-21-11-20-25-7-2-8-27(20)22(28)26-21/h1,3-6,9-11,25H,2,7-8,12,14H2
InChIKeyMMQSXVOJWCTVAX-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.77
Rot. Bonds6

About 2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile

2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile (PubChem CID 90247655) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile
PubChem CID90247655
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile
SMILESN#Cc1cc(COc2cc3n(c(=O)n2)CCCN3)ccc1Oc1cccc(CF)c1
InChIInChI=1S/C22H19FN4O3/c23-12-15-3-1-4-18(10-15)30-19-6-5-16(9-17(19)13-24)14-29-21-11-20-25-7-2-8-27(20)22(28)26-21/h1,3-6,9-11,25H,2,7-8,12,14H2
InChIKeyMMQSXVOJWCTVAX-UHFFFAOYSA-N
XLogP3.77
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 90247137
5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile
CID 71241130
11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one
CID 118685957
2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile
CID 130227752
2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71495314
3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile
CID 71243770
7-[[3-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one
CID 71243771
5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 167344066
tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
CID 71241034
2-[[6-(fluoromethyl)-3-pyridinyl]oxy]-5-[(9-methyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]benzonitrile
CID 123557607
2-[3-fluoro-5-(trifluoromethyl)phenoxy]-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71243731
tert-butyl 7-[[3-cyano-4-(3,4-difluorophenoxy)phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
CID 90233851

Frequently Asked Questions

What is the IUPAC name of 2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile?
The IUPAC name of 2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile (CID 90247655) is 2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile?
The canonical SMILES for 2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile is N#Cc1cc(COc2cc3n(c(=O)n2)CCCN3)ccc1Oc1cccc(CF)c1.
What is the InChIKey of 2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile?
The InChIKey is MMQSXVOJWCTVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c23-12-15-3-1-4-18(10-15)30-19-6-5-16(9-17(19)13-24)14-29-21-11-20-25-7-2-8-27(20)22(28)26-21/h1,3-6,9-11,25H,2,7-8,12,14H2.
What are the key properties of 2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile?
2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile has a molecular weight of 406.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 90247655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).