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

C23H19ClN6S2 — CID 90654627

IUPAC4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(dimethylamino)phenyl]pyrimidine-5-carbonitrile
SMILESCN(C)c1ccc(-c2nc(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N)c2C#N)cc1
InChIInChI=1S/C23H19ClN6S2/c1-30(2)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,13H2,1-2H3,(H2,26,28,29)
InChIKeyHORMQBXNHJVFSC-UHFFFAOYSA-N
MW479.03 g/mol
LogP5.73
Rot. Bonds6

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

4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(dimethylamino)phenyl]pyrimidine-5-carbonitrile (PubChem CID 90654627) has the molecular formula C23H19ClN6S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(dimethylamino)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(dimethylamino)phenyl]pyrimidine-5-carbonitrile
PubChem CID90654627
Molecular FormulaC23H19ClN6S2
Molecular Weight479.03 g/mol
Exact Mass478.08
IUPAC Name4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(dimethylamino)phenyl]pyrimidine-5-carbonitrile
SMILESCN(C)c1ccc(-c2nc(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N)c2C#N)cc1
InChIInChI=1S/C23H19ClN6S2/c1-30(2)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,13H2,1-2H3,(H2,26,28,29)
InChIKeyHORMQBXNHJVFSC-UHFFFAOYSA-N
XLogP5.73
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.03
LogP ≤ 55.73
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-(dimethylamino)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(dimethylamino)phenyl]pyrimidine-5-carbonitrile (CID 90654627) is 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(dimethylamino)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(dimethylamino)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(dimethylamino)phenyl]pyrimidine-5-carbonitrile is CN(C)c1ccc(-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-(dimethylamino)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is HORMQBXNHJVFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6S2/c1-30(2)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,13H2,1-2H3,(H2,26,28,29).
What are the key properties of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(dimethylamino)phenyl]pyrimidine-5-carbonitrile?
4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(dimethylamino)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 479.03 g/mol, XLogP of 5.73, 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-(dimethylamino)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90654627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).