2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C23H25N5O2S — CID 20899087

IUPAC2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccccc1OCCSc1nnc(Cc2c(C)nc3c(C)cccn3c2=O)n1C
InChIInChI=1S/C23H25N5O2S/c1-15-8-5-6-10-19(15)30-12-13-31-23-26-25-20(27(23)4)14-18-17(3)24-21-16(2)9-7-11-28(21)22(18)29/h5-11H,12-14H2,1-4H3
InChIKeyDGXGWPJIBFQKSS-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.51
Rot. Bonds7

About 2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 20899087) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID20899087
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccccc1OCCSc1nnc(Cc2c(C)nc3c(C)cccn3c2=O)n1C
InChIInChI=1S/C23H25N5O2S/c1-15-8-5-6-10-19(15)30-12-13-31-23-26-25-20(27(23)4)14-18-17(3)24-21-16(2)9-7-11-28(21)22(18)29/h5-11H,12-14H2,1-4H3
InChIKeyDGXGWPJIBFQKSS-UHFFFAOYSA-N
XLogP3.51
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

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
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
3-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 20899074
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
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 3483037
3-(2-chlorophenyl)-4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 7690304
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
3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 112776985
2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
CID 23010054
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
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952051
3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 2233186

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 20899087) is 2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccccc1OCCSc1nnc(Cc2c(C)nc3c(C)cccn3c2=O)n1C.
What is the InChIKey of 2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DGXGWPJIBFQKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-15-8-5-6-10-19(15)30-12-13-31-23-26-25-20(27(23)4)14-18-17(3)24-21-16(2)9-7-11-28(21)22(18)29/h5-11H,12-14H2,1-4H3.
What are the key properties of 2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 435.55 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-3-[[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 20899087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).