2-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile

C21H20ClN5O3 — CID 71243737

IUPAC2-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile
SMILESCCN(C)c1cc(OCc2ccc(Oc3cncc(Cl)c3)c(C#N)c2)nc(=O)n1C
InChIInChI=1S/C21H20ClN5O3/c1-4-26(2)20-9-19(25-21(28)27(20)3)29-13-14-5-6-18(15(7-14)10-23)30-17-8-16(22)11-24-12-17/h5-9,11-12H,4,13H2,1-3H3
InChIKeyGGWTVJGCLOCASS-UHFFFAOYSA-N
MW425.88 g/mol
LogP3.53
Rot. Bonds7

About 2-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile

2-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile (PubChem CID 71243737) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile
PubChem CID71243737
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name2-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile
SMILESCCN(C)c1cc(OCc2ccc(Oc3cncc(Cl)c3)c(C#N)c2)nc(=O)n1C
InChIInChI=1S/C21H20ClN5O3/c1-4-26(2)20-9-19(25-21(28)27(20)3)29-13-14-5-6-18(15(7-14)10-23)30-17-8-16(22)11-24-12-17/h5-9,11-12H,4,13H2,1-3H3
InChIKeyGGWTVJGCLOCASS-UHFFFAOYSA-N
XLogP3.53
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile
CID 121448361
5-chloro-2-[(5-chloro-3-pyridinyl)oxy]benzonitrile
CID 64602337
2-[(5-chloro-3-pyridinyl)oxy]-5-fluorobenzonitrile
CID 64602529
7-[[4-[(5-chloro-3-pyridinyl)oxy]-3-fluorophenyl]methoxy]-1,2-dimethyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 90302120
2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71495314
2-[(5-chloro-3-pyridinyl)oxy]-5-nitrobenzonitrile
CID 22148825
2-[3-fluoro-5-(trifluoromethyl)phenoxy]-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71243731
4-bromo-2-[(5-chloro-3-pyridinyl)oxy]benzonitrile
CID 114902499
5-(chloromethyl)-2-(3,5-dichlorophenoxy)benzonitrile
CID 114063689
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
4-[(5-chloro-3-pyridinyl)oxymethyl]benzonitrile
CID 64601565
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-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile?
The IUPAC name of 2-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile (CID 71243737) is 2-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 2-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile?
The canonical SMILES for 2-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile is CCN(C)c1cc(OCc2ccc(Oc3cncc(Cl)c3)c(C#N)c2)nc(=O)n1C.
What is the InChIKey of 2-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile?
The InChIKey is GGWTVJGCLOCASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-4-26(2)20-9-19(25-21(28)27(20)3)29-13-14-5-6-18(15(7-14)10-23)30-17-8-16(22)11-24-12-17/h5-9,11-12H,4,13H2,1-3H3.
What are the key properties of 2-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile?
2-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile has a molecular weight of 425.88 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 71243737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).