2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile

C26H22ClN5O3S — CID 67952634

IUPAC2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ncc(Cc2cn(C)c(SCc3ccc(Oc4ccc(Cl)c(C)c4)c(C#N)c3)nc2=O)cn1
InChIInChI=1S/C26H22ClN5O3S/c1-16-8-21(5-6-22(16)27)35-23-7-4-17(9-19(23)11-28)15-36-26-31-24(33)20(14-32(26)2)10-18-12-29-25(34-3)30-13-18/h4-9,12-14H,10,15H2,1-3H3
InChIKeyNVRFGHDOHGNPSL-UHFFFAOYSA-N
MW520.01 g/mol
LogP5.09
Rot. Bonds8

About 2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile

2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 67952634) has the molecular formula C26H22ClN5O3S and a molecular weight of 520.01 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID67952634
Molecular FormulaC26H22ClN5O3S
Molecular Weight520.01 g/mol
Exact Mass519.11
IUPAC Name2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ncc(Cc2cn(C)c(SCc3ccc(Oc4ccc(Cl)c(C)c4)c(C#N)c3)nc2=O)cn1
InChIInChI=1S/C26H22ClN5O3S/c1-16-8-21(5-6-22(16)27)35-23-7-4-17(9-19(23)11-28)15-36-26-31-24(33)20(14-32(26)2)10-18-12-29-25(34-3)30-13-18/h4-9,12-14H,10,15H2,1-3H3
InChIKeyNVRFGHDOHGNPSL-UHFFFAOYSA-N
XLogP5.09
TPSA102.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-chloro-3-methylphenoxy)-5-[[1-methyl-5-[(1-methylindol-3-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 67952631
2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 67774888
5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 67775955
2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile
CID 67952533
N-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one
CID 87974067
N-[[4-(4-chlorophenyl)-3-fluorophenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one
CID 87973310
2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 118481042
2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile
CID 67774980
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 67775917
2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67776328
2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67952709
4-[[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]methoxy]-1-methyl-6-(4-methylphenyl)pyrimidin-2-one;4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-6-(2-methoxypyrimidin-5-yl)-1-methylpyrimidin-2-one
CID 158677172

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile (CID 67952634) is 2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile is COc1ncc(Cc2cn(C)c(SCc3ccc(Oc4ccc(Cl)c(C)c4)c(C#N)c3)nc2=O)cn1.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is NVRFGHDOHGNPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3S/c1-16-8-21(5-6-22(16)27)35-23-7-4-17(9-19(23)11-28)15-36-26-31-24(33)20(14-32(26)2)10-18-12-29-25(34-3)30-13-18/h4-9,12-14H,10,15H2,1-3H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile?
2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 520.01 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 67952634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).