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

C23H15Cl2N5OS2 — CID 162652457

IUPAC4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H15Cl2N5OS2/c1-12-20(33-22(28-12)14-4-8-16(25)9-5-14)18(31)11-32-23-29-19(17(10-26)21(27)30-23)13-2-6-15(24)7-3-13/h2-9H,11H2,1H3,(H2,27,29,30)
InChIKeyRHKHXSMWHHAZLL-UHFFFAOYSA-N
MW512.45 g/mol
LogP6.31
Rot. Bonds6

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

4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 162652457) has the molecular formula C23H15Cl2N5OS2 and a molecular weight of 512.45 g/mol. Its IUPAC name is 4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID162652457
Molecular FormulaC23H15Cl2N5OS2
Molecular Weight512.45 g/mol
Exact Mass511.01
IUPAC Name4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H15Cl2N5OS2/c1-12-20(33-22(28-12)14-4-8-16(25)9-5-14)18(31)11-32-23-29-19(17(10-26)21(27)30-23)13-2-6-15(24)7-3-13/h2-9H,11H2,1H3,(H2,27,29,30)
InChIKeyRHKHXSMWHHAZLL-UHFFFAOYSA-N
XLogP6.31
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.45
LogP ≤ 56.31
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-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (CID 162652457) is 4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is RHKHXSMWHHAZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N5OS2/c1-12-20(33-22(28-12)14-4-8-16(25)9-5-14)18(31)11-32-23-29-19(17(10-26)21(27)30-23)13-2-6-15(24)7-3-13/h2-9H,11H2,1H3,(H2,27,29,30).
What are the key properties of 4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 512.45 g/mol, XLogP of 6.31, 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-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 162652457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).