3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile

C24H20N4OS2 — CID 10138422

IUPAC3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile
SMILESCSc1sc(C#N)c(C)c1-c1ccnc(Nc2cccc(OCc3ccccc3)c2)n1
InChIInChI=1S/C24H20N4OS2/c1-16-21(14-25)31-23(30-2)22(16)20-11-12-26-24(28-20)27-18-9-6-10-19(13-18)29-15-17-7-4-3-5-8-17/h3-13H,15H2,1-2H3,(H,26,27,28)
InChIKeyAKDVLMJNHUYDFH-UHFFFAOYSA-N
MW444.59 g/mol
LogP6.43
Rot. Bonds7

About 3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile

3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile (PubChem CID 10138422) has the molecular formula C24H20N4OS2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile
PubChem CID10138422
Molecular FormulaC24H20N4OS2
Molecular Weight444.59 g/mol
Exact Mass444.11
IUPAC Name3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile
SMILESCSc1sc(C#N)c(C)c1-c1ccnc(Nc2cccc(OCc3ccccc3)c2)n1
InChIInChI=1S/C24H20N4OS2/c1-16-21(14-25)31-23(30-2)22(16)20-11-12-26-24(28-20)27-18-9-6-10-19(13-18)29-15-17-7-4-3-5-8-17/h3-13H,15H2,1-2H3,(H,26,27,28)
InChIKeyAKDVLMJNHUYDFH-UHFFFAOYSA-N
XLogP6.43
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile
CID 23544457
N-(3-phenylmethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 10275222
2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 23544443
4-N-(3-methylphenyl)-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 112901890
2-fluoro-N-(3-phenylmethoxyphenyl)pyrimidin-4-amine
CID 164645110
N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10292069
N-[3-[(3-fluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10134251
N-(4-methylphenyl)-4-(4-phenylmethoxyphenyl)pyrimidin-2-amine
CID 66493776
4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 10302143
5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 162093759
N-[3-[(3-aminophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10199490
5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 10282225

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile?
The IUPAC name of 3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile (CID 10138422) is 3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile?
The canonical SMILES for 3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile is CSc1sc(C#N)c(C)c1-c1ccnc(Nc2cccc(OCc3ccccc3)c2)n1.
What is the InChIKey of 3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile?
The InChIKey is AKDVLMJNHUYDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS2/c1-16-21(14-25)31-23(30-2)22(16)20-11-12-26-24(28-20)27-18-9-6-10-19(13-18)29-15-17-7-4-3-5-8-17/h3-13H,15H2,1-2H3,(H,26,27,28).
What are the key properties of 3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile?
3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile has a molecular weight of 444.59 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 10138422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).