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

C23H18ClN5OS2 — CID 90670594

IUPAC4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-ethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCCOc1ccc(-c2nc(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N)c2C#N)cc1
InChIInChI=1S/C23H18ClN5OS2/c1-2-30-18-9-5-14(6-10-18)20-19(11-25)21(26)29-23(28-20)32-13-17-12-31-22(27-17)15-3-7-16(24)8-4-15/h3-10,12H,2,13H2,1H3,(H2,26,28,29)
InChIKeyUAAMFLQRHQCBNM-UHFFFAOYSA-N
MW480.02 g/mol
LogP6.07
Rot. Bonds7

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

4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-ethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 90670594) has the molecular formula C23H18ClN5OS2 and a molecular weight of 480.02 g/mol. Its IUPAC name is 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-ethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-ethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID90670594
Molecular FormulaC23H18ClN5OS2
Molecular Weight480.02 g/mol
Exact Mass479.06
IUPAC Name4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-ethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCCOc1ccc(-c2nc(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N)c2C#N)cc1
InChIInChI=1S/C23H18ClN5OS2/c1-2-30-18-9-5-14(6-10-18)20-19(11-25)21(26)29-23(28-20)32-13-17-12-31-22(27-17)15-3-7-16(24)8-4-15/h3-10,12H,2,13H2,1H3,(H2,26,28,29)
InChIKeyUAAMFLQRHQCBNM-UHFFFAOYSA-N
XLogP6.07
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.02
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Capadenoson
CID 9936489
Neladenoson
CID 46847262
4-Amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(2-hydroxyethoxy)phenyl]pyrimidine-5-carbonitrile
CID 90654602
4-Amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 90654606
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654607
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654618
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654619
3,5-Pyridinedicarbonitrile, 2-amino-6-(((2-(4-chlorophenyl)-4-thiazolyl)methyl)thio)-4-(4-methoxyphenyl)-
CID 122188742
2-Amino-6-[[5-chloro-2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 122188745
2-Amino-6-[[5-bromo-2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 122188746
2-Amino-4-(4-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 122188748
2-Amino-6-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 122188753

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-ethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-ethoxyphenyl)pyrimidine-5-carbonitrile (CID 90670594) is 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-ethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-ethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-ethoxyphenyl)pyrimidine-5-carbonitrile is CCOc1ccc(-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-ethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is UAAMFLQRHQCBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5OS2/c1-2-30-18-9-5-14(6-10-18)20-19(11-25)21(26)29-23(28-20)32-13-17-12-31-22(27-17)15-3-7-16(24)8-4-15/h3-10,12H,2,13H2,1H3,(H2,26,28,29).
What are the key properties of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-ethoxyphenyl)pyrimidine-5-carbonitrile?
4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(4-ethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 480.02 g/mol, XLogP of 6.07, 7 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-ethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 90670594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).