4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile

C22H16ClN5OS2 — CID 90670593

IUPAC4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N)c2C#N)cc1
InChIInChI=1S/C22H16ClN5OS2/c1-29-17-8-4-13(5-9-17)19-18(10-24)20(25)28-22(27-19)31-12-16-11-30-21(26-16)14-2-6-15(23)7-3-14/h2-9,11H,12H2,1H3,(H2,25,27,28)
InChIKeyHJUMTNLJTKYPMC-UHFFFAOYSA-N
MW465.99 g/mol
LogP5.68
Rot. Bonds6

About 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile

4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 90670593) has the molecular formula C22H16ClN5OS2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID90670593
Molecular FormulaC22H16ClN5OS2
Molecular Weight465.99 g/mol
Exact Mass465.05
IUPAC Name4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N)c2C#N)cc1
InChIInChI=1S/C22H16ClN5OS2/c1-29-17-8-4-13(5-9-17)19-18(10-24)20(25)28-22(27-19)31-12-16-11-30-21(26-16)14-2-6-15(23)7-3-14/h2-9,11H,12H2,1H3,(H2,25,27,28)
InChIKeyHJUMTNLJTKYPMC-UHFFFAOYSA-N
XLogP5.68
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.99
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile (CID 90670593) is 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile is COc1ccc(-c2nc(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N)c2C#N)cc1.
What is the InChIKey of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is HJUMTNLJTKYPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5OS2/c1-29-17-8-4-13(5-9-17)19-18(10-24)20(25)28-22(27-19)31-12-16-11-30-21(26-16)14-2-6-15(23)7-3-14/h2-9,11H,12H2,1H3,(H2,25,27,28).
What are the key properties of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile?
4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 465.99 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 90670593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).