2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C22H19N5O2S2 — CID 2172542

IUPAC2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C22H19N5O2S2/c1-14-6-5-9-16(10-14)27-18(23)11-19(28)26-22(27)31-13-20(29)25-21-24-17(12-30-21)15-7-3-2-4-8-15/h2-12H,13,23H2,1H3,(H,24,25,29)
InChIKeyVEUFINAYKWUMQY-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.98
Rot. Bonds6

About 2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 2172542) has the molecular formula C22H19N5O2S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID2172542
Molecular FormulaC22H19N5O2S2
Molecular Weight449.56 g/mol
Exact Mass449.10
IUPAC Name2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C22H19N5O2S2/c1-14-6-5-9-16(10-14)27-18(23)11-19(28)26-22(27)31-13-20(29)25-21-24-17(12-30-21)15-7-3-2-4-8-15/h2-12H,13,23H2,1H3,(H,24,25,29)
InChIKeyVEUFINAYKWUMQY-UHFFFAOYSA-N
XLogP3.98
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 2172542) is 2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2nc(-c3ccccc3)cs2)c1.
What is the InChIKey of 2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is VEUFINAYKWUMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S2/c1-14-6-5-9-16(10-14)27-18(23)11-19(28)26-22(27)31-13-20(29)25-21-24-17(12-30-21)15-7-3-2-4-8-15/h2-12H,13,23H2,1H3,(H,24,25,29).
What are the key properties of 2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 449.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2172542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).