2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C18H19N5OS — CID 8970188

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CSc3nnc(C4CC4)n3C3CC3)cc(=O)n12
InChIInChI=1S/C18H19N5OS/c1-11-3-2-4-15-19-13(9-16(24)22(11)15)10-25-18-21-20-17(12-5-6-12)23(18)14-7-8-14/h2-4,9,12,14H,5-8,10H2,1H3
InChIKeyMHDLRHRQAFBSJG-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.10
Rot. Bonds5

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 8970188) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID8970188
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CSc3nnc(C4CC4)n3C3CC3)cc(=O)n12
InChIInChI=1S/C18H19N5OS/c1-11-3-2-4-15-19-13(9-16(24)22(11)15)10-25-18-21-20-17(12-5-6-12)23(18)14-7-8-14/h2-4,9,12,14H,5-8,10H2,1H3
InChIKeyMHDLRHRQAFBSJG-UHFFFAOYSA-N
XLogP3.10
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7665347
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805909
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
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
2-(imidazo[1,5-a]pyridin-3-ylsulfanylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805986
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805119
2-[[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 55477363
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 55392856
6-methyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55393492
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805033
2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 46805740

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 8970188) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(CSc3nnc(C4CC4)n3C3CC3)cc(=O)n12.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MHDLRHRQAFBSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-11-3-2-4-15-19-13(9-16(24)22(11)15)10-25-18-21-20-17(12-5-6-12)23(18)14-7-8-14/h2-4,9,12,14H,5-8,10H2,1H3.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 353.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 8970188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).