3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C17H18N6O3 — CID 164695687

IUPAC3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOCc1nnc2n1[C@@H](C)CN(C(=O)c1cnc3ccccn3c1=O)C2
InChIInChI=1S/C17H18N6O3/c1-11-8-21(9-14-19-20-15(10-26-2)23(11)14)16(24)12-7-18-13-5-3-4-6-22(13)17(12)25/h3-7,11H,8-10H2,1-2H3/t11-/m0/s1
InChIKeyZBROIJZTBFJBED-NSHDSACASA-N
MW354.37 g/mol
LogP0.65
Rot. Bonds3

About 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 164695687) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID164695687
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOCc1nnc2n1[C@@H](C)CN(C(=O)c1cnc3ccccn3c1=O)C2
InChIInChI=1S/C17H18N6O3/c1-11-8-21(9-14-19-20-15(10-26-2)23(11)14)16(24)12-7-18-13-5-3-4-6-22(13)17(12)25/h3-7,11H,8-10H2,1-2H3/t11-/m0/s1
InChIKeyZBROIJZTBFJBED-NSHDSACASA-N
XLogP0.65
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 164695687) is 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one is COCc1nnc2n1[C@@H](C)CN(C(=O)c1cnc3ccccn3c1=O)C2.
What is the InChIKey of 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ZBROIJZTBFJBED-NSHDSACASA-N. The full InChI is InChI=1S/C17H18N6O3/c1-11-8-21(9-14-19-20-15(10-26-2)23(11)14)16(24)12-7-18-13-5-3-4-6-22(13)17(12)25/h3-7,11H,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 354.37 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 164695687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).