2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C21H20N6O2S — CID 20899107

IUPAC2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1nc2ccccn2c(=O)c1Cc1nnc(SCC(=O)Nc2ccccc2)n1C
InChIInChI=1S/C21H20N6O2S/c1-14-16(20(29)27-11-7-6-10-17(27)22-14)12-18-24-25-21(26(18)2)30-13-19(28)23-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H,23,28)
InChIKeyHXNSIMFSJMBENQ-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.45
Rot. Bonds6

About 2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 20899107) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID20899107
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1nc2ccccn2c(=O)c1Cc1nnc(SCC(=O)Nc2ccccc2)n1C
InChIInChI=1S/C21H20N6O2S/c1-14-16(20(29)27-11-7-6-10-17(27)22-14)12-18-24-25-21(26(18)2)30-13-19(28)23-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H,23,28)
InChIKeyHXNSIMFSJMBENQ-UHFFFAOYSA-N
XLogP2.45
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 20899123
(2S)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 92500896
N-(1H-benzimidazol-2-ylmethyl)-2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 50751154
2-[[5-[(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 20899093
2-[[5-[(2,8-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 20899067
2-[[5-[(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 20899079
N-(3-chloro-4-methoxyphenyl)-2-[[5-[(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 20899095
4-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7363166
2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1176792
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126353391
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 18285275
2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2811826

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 20899107) is 2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cc1nc2ccccn2c(=O)c1Cc1nnc(SCC(=O)Nc2ccccc2)n1C.
What is the InChIKey of 2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is HXNSIMFSJMBENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-14-16(20(29)27-11-7-6-10-17(27)22-14)12-18-24-25-21(26(18)2)30-13-19(28)23-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H,23,28).
What are the key properties of 2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 420.50 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[(2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 20899107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).