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

C30H25ClN4O2S — CID 67952631

IUPAC2-(4-chloro-3-methylphenoxy)-5-[[1-methyl-5-[(1-methylindol-3-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCc1cc(Oc2ccc(CSc3nc(=O)c(Cc4cn(C)c5ccccc45)cn3C)cc2C#N)ccc1Cl
InChIInChI=1S/C30H25ClN4O2S/c1-19-12-24(9-10-26(19)31)37-28-11-8-20(13-21(28)15-32)18-38-30-33-29(36)23(17-35(30)3)14-22-16-34(2)27-7-5-4-6-25(22)27/h4-13,16-17H,14,18H2,1-3H3
InChIKeyBJFLLFLIRFRFAU-UHFFFAOYSA-N
MW541.08 g/mol
LogP6.78
Rot. Bonds7

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

2-(4-chloro-3-methylphenoxy)-5-[[1-methyl-5-[(1-methylindol-3-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 67952631) has the molecular formula C30H25ClN4O2S and a molecular weight of 541.08 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-5-[[1-methyl-5-[(1-methylindol-3-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-5-[[1-methyl-5-[(1-methylindol-3-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID67952631
Molecular FormulaC30H25ClN4O2S
Molecular Weight541.08 g/mol
Exact Mass540.14
IUPAC Name2-(4-chloro-3-methylphenoxy)-5-[[1-methyl-5-[(1-methylindol-3-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCc1cc(Oc2ccc(CSc3nc(=O)c(Cc4cn(C)c5ccccc45)cn3C)cc2C#N)ccc1Cl
InChIInChI=1S/C30H25ClN4O2S/c1-19-12-24(9-10-26(19)31)37-28-11-8-20(13-21(28)15-32)18-38-30-33-29(36)23(17-35(30)3)14-22-16-34(2)27-7-5-4-6-25(22)27/h4-13,16-17H,14,18H2,1-3H3
InChIKeyBJFLLFLIRFRFAU-UHFFFAOYSA-N
XLogP6.78
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.08
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 67952634
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
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-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile
CID 67774980
2-(4-chloro-3-methylphenoxy)quinolin-1-ium-4-carbonitrile
CID 4129139
2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile
CID 114063708
4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile
CID 19590657
5-chloro-2-(3,4-dichlorophenoxy)benzonitrile
CID 514871
4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
CID 1176778
3-[(2-chlorophenoxy)methyl]-1-methylindole
CID 117171277

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-5-[[1-methyl-5-[(1-methylindol-3-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-5-[[1-methyl-5-[(1-methylindol-3-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile (CID 67952631) is 2-(4-chloro-3-methylphenoxy)-5-[[1-methyl-5-[(1-methylindol-3-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-5-[[1-methyl-5-[(1-methylindol-3-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-5-[[1-methyl-5-[(1-methylindol-3-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile is Cc1cc(Oc2ccc(CSc3nc(=O)c(Cc4cn(C)c5ccccc45)cn3C)cc2C#N)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-5-[[1-methyl-5-[(1-methylindol-3-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is BJFLLFLIRFRFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O2S/c1-19-12-24(9-10-26(19)31)37-28-11-8-20(13-21(28)15-32)18-38-30-33-29(36)23(17-35(30)3)14-22-16-34(2)27-7-5-4-6-25(22)27/h4-13,16-17H,14,18H2,1-3H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-5-[[1-methyl-5-[(1-methylindol-3-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile?
2-(4-chloro-3-methylphenoxy)-5-[[1-methyl-5-[(1-methylindol-3-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 541.08 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-5-[[1-methyl-5-[(1-methylindol-3-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 67952631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).