6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C20H20N6OS — CID 51289433

IUPAC6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCn1c(SCc2cc(=O)n3c(C)cccc3n2)nnc1-c1ccncc1
InChIInChI=1S/C20H20N6OS/c1-3-11-25-19(15-7-9-21-10-8-15)23-24-20(25)28-13-16-12-18(27)26-14(2)5-4-6-17(26)22-16/h4-10,12H,3,11,13H2,1-2H3
InChIKeyZKKXWXKQOPVCOO-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.36
Rot. Bonds6

About 6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 51289433) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is 6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID51289433
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC Name6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCn1c(SCc2cc(=O)n3c(C)cccc3n2)nnc1-c1ccncc1
InChIInChI=1S/C20H20N6OS/c1-3-11-25-19(15-7-9-21-10-8-15)23-24-20(25)28-13-16-12-18(27)26-14(2)5-4-6-17(26)22-16/h4-10,12H,3,11,13H2,1-2H3
InChIKeyZKKXWXKQOPVCOO-UHFFFAOYSA-N
XLogP3.36
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805944
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805033
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8970188
2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 42898279
2-propyl-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 134001001
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805119
2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 46593562
6-methyl-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51245265
2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8916555
2-[[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 55477363
2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 46516089
2-(4-propan-2-ylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 30760056

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 51289433) is 6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is CCCn1c(SCc2cc(=O)n3c(C)cccc3n2)nnc1-c1ccncc1.
What is the InChIKey of 6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ZKKXWXKQOPVCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c1-3-11-25-19(15-7-9-21-10-8-15)23-24-20(25)28-13-16-12-18(27)26-14(2)5-4-6-17(26)22-16/h4-10,12H,3,11,13H2,1-2H3.
What are the key properties of 6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 392.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 51289433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).