4-amino-6-(4-chlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile

C23H16ClN5OS2 — CID 162647315

IUPAC4-amino-6-(4-chlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESCc1nc(-c2ccccc2)sc1C(=O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H16ClN5OS2/c1-13-20(32-22(27-13)15-5-3-2-4-6-15)18(30)12-31-23-28-19(17(11-25)21(26)29-23)14-7-9-16(24)10-8-14/h2-10H,12H2,1H3,(H2,26,28,29)
InChIKeyCMCDHSYDVQJOGE-UHFFFAOYSA-N
MW478.00 g/mol
LogP5.66
Rot. Bonds6

About 4-amino-6-(4-chlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile

4-amino-6-(4-chlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 162647315) has the molecular formula C23H16ClN5OS2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 4-amino-6-(4-chlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(4-chlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID162647315
Molecular FormulaC23H16ClN5OS2
Molecular Weight478.00 g/mol
Exact Mass477.05
IUPAC Name4-amino-6-(4-chlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESCc1nc(-c2ccccc2)sc1C(=O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H16ClN5OS2/c1-13-20(32-22(27-13)15-5-3-2-4-6-15)18(30)12-31-23-28-19(17(11-25)21(26)29-23)14-7-9-16(24)10-8-14/h2-10H,12H2,1H3,(H2,26,28,29)
InChIKeyCMCDHSYDVQJOGE-UHFFFAOYSA-N
XLogP5.66
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.00
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-chlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-(4-chlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (CID 162647315) is 4-amino-6-(4-chlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(4-chlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(4-chlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is Cc1nc(-c2ccccc2)sc1C(=O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-amino-6-(4-chlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is CMCDHSYDVQJOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5OS2/c1-13-20(32-22(27-13)15-5-3-2-4-6-15)18(30)12-31-23-28-19(17(11-25)21(26)29-23)14-7-9-16(24)10-8-14/h2-10H,12H2,1H3,(H2,26,28,29).
What are the key properties of 4-amino-6-(4-chlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
4-amino-6-(4-chlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 478.00 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-chlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 162647315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).