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

C24H18ClN5O2S2 — CID 162661311

IUPAC4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(C)c(C(=O)CSc3nc(N)c(C#N)c(-c4ccc(Cl)cc4)n3)s2)cc1
InChIInChI=1S/C24H18ClN5O2S2/c1-13-21(34-23(28-13)15-5-9-17(32-2)10-6-15)19(31)12-33-24-29-20(18(11-26)22(27)30-24)14-3-7-16(25)8-4-14/h3-10H,12H2,1-2H3,(H2,27,29,30)
InChIKeyXUVNDESQVQOWQX-UHFFFAOYSA-N
MW508.03 g/mol
LogP5.67
Rot. Bonds7

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

4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 162661311) has the molecular formula C24H18ClN5O2S2 and a molecular weight of 508.03 g/mol. Its IUPAC name is 4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID162661311
Molecular FormulaC24H18ClN5O2S2
Molecular Weight508.03 g/mol
Exact Mass507.06
IUPAC Name4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(C)c(C(=O)CSc3nc(N)c(C#N)c(-c4ccc(Cl)cc4)n3)s2)cc1
InChIInChI=1S/C24H18ClN5O2S2/c1-13-21(34-23(28-13)15-5-9-17(32-2)10-6-15)19(31)12-33-24-29-20(18(11-26)22(27)30-24)14-3-7-16(25)8-4-14/h3-10H,12H2,1-2H3,(H2,27,29,30)
InChIKeyXUVNDESQVQOWQX-UHFFFAOYSA-N
XLogP5.67
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.03
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-methoxyphenyl)-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-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (CID 162661311) is 4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is COc1ccc(-c2nc(C)c(C(=O)CSc3nc(N)c(C#N)c(-c4ccc(Cl)cc4)n3)s2)cc1.
What is the InChIKey of 4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is XUVNDESQVQOWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O2S2/c1-13-21(34-23(28-13)15-5-9-17(32-2)10-6-15)19(31)12-33-24-29-20(18(11-26)22(27)30-24)14-3-7-16(25)8-4-14/h3-10H,12H2,1-2H3,(H2,27,29,30).
What are the key properties of 4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 508.03 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-chlorophenyl)-2-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 162661311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).