3-fluoro-5-[[(2S)-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl]oxymethyl]-2-[(2-methyl-4-pyridinyl)oxy]benzonitrile

C21H18FN5O3 — CID 118679562

IUPAC3-fluoro-5-[[(2S)-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl]oxymethyl]-2-[(2-methyl-4-pyridinyl)oxy]benzonitrile
SMILESCc1cc(Oc2c(F)cc(COc3cc4n(c(=O)n3)C[C@H](C)N4)cc2C#N)ccn1
InChIInChI=1S/C21H18FN5O3/c1-12-5-16(3-4-24-12)30-20-15(9-23)6-14(7-17(20)22)11-29-19-8-18-25-13(2)10-27(18)21(28)26-19/h3-8,13,25H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyAQEBZEVWRXREKD-ZDUSSCGKSA-N
MW407.41 g/mol
LogP3.14
Rot. Bonds5

About 3-fluoro-5-[[(2S)-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl]oxymethyl]-2-[(2-methyl-4-pyridinyl)oxy]benzonitrile

3-fluoro-5-[[(2S)-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl]oxymethyl]-2-[(2-methyl-4-pyridinyl)oxy]benzonitrile (PubChem CID 118679562) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is 3-fluoro-5-[[(2S)-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl]oxymethyl]-2-[(2-methyl-4-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[(2S)-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl]oxymethyl]-2-[(2-methyl-4-pyridinyl)oxy]benzonitrile
PubChem CID118679562
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name3-fluoro-5-[[(2S)-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl]oxymethyl]-2-[(2-methyl-4-pyridinyl)oxy]benzonitrile
SMILESCc1cc(Oc2c(F)cc(COc3cc4n(c(=O)n3)C[C@H](C)N4)cc2C#N)ccn1
InChIInChI=1S/C21H18FN5O3/c1-12-5-16(3-4-24-12)30-20-15(9-23)6-14(7-17(20)22)11-29-19-8-18-25-13(2)10-27(18)21(28)26-19/h3-8,13,25H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyAQEBZEVWRXREKD-ZDUSSCGKSA-N
XLogP3.14
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-5-[[(2S)-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl]oxymethyl]-2-[(2-methyl-4-pyridinyl)oxy]benzonitrile with MolForge

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Related Compounds

(2S)-7-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-2-methyl-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one
CID 118685737
3-fluoro-2-[(2-methyl-4-pyridinyl)oxy]-5-[(1,2,2-trimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 118679552
7-[[3,5-difluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]methoxy]-1-methyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 145003519
(2S)-7-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2-methyl-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one
CID 86728413
3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile
CID 118685759
tert-butyl (2S)-7-[[3,5-difluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]methoxy]-2-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
CID 118685761
tert-butyl 7-[[3,5-difluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]methoxy]-2,2-dimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidine-1-carboxylate
CID 118679585
(2R)-8-[(4-fluorophenyl)methoxy]-2-methyl-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-6-one
CID 90308230
3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one
CID 123657518
4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-1,5,7-triazatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4-dien-6-one
CID 176747845
(2R)-8-[[4-(3,4-difluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 90304105
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(2S)-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl]oxymethyl]-2-[(2-methyl-4-pyridinyl)oxy]benzonitrile?
The IUPAC name of 3-fluoro-5-[[(2S)-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl]oxymethyl]-2-[(2-methyl-4-pyridinyl)oxy]benzonitrile (CID 118679562) is 3-fluoro-5-[[(2S)-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl]oxymethyl]-2-[(2-methyl-4-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[(2S)-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl]oxymethyl]-2-[(2-methyl-4-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[(2S)-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl]oxymethyl]-2-[(2-methyl-4-pyridinyl)oxy]benzonitrile is Cc1cc(Oc2c(F)cc(COc3cc4n(c(=O)n3)C[C@H](C)N4)cc2C#N)ccn1.
What is the InChIKey of 3-fluoro-5-[[(2S)-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl]oxymethyl]-2-[(2-methyl-4-pyridinyl)oxy]benzonitrile?
The InChIKey is AQEBZEVWRXREKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-12-5-16(3-4-24-12)30-20-15(9-23)6-14(7-17(20)22)11-29-19-8-18-25-13(2)10-27(18)21(28)26-19/h3-8,13,25H,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-fluoro-5-[[(2S)-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl]oxymethyl]-2-[(2-methyl-4-pyridinyl)oxy]benzonitrile?
3-fluoro-5-[[(2S)-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl]oxymethyl]-2-[(2-methyl-4-pyridinyl)oxy]benzonitrile has a molecular weight of 407.41 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(2S)-2-methyl-5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl]oxymethyl]-2-[(2-methyl-4-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 118679562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).