6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide

C13H17N5OS — CID 107547883

IUPAC6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(N2CCN3C(=O)CCC3C2)n1
InChIInChI=1S/C13H17N5OS/c1-8-6-10(12(14)20)16-13(15-8)17-4-5-18-9(7-17)2-3-11(18)19/h6,9H,2-5,7H2,1H3,(H2,14,20)
InChIKeyVAQYTGJJPYYGBD-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.23
Rot. Bonds2

About 6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide

6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide (PubChem CID 107547883) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide
PubChem CID107547883
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(N2CCN3C(=O)CCC3C2)n1
InChIInChI=1S/C13H17N5OS/c1-8-6-10(12(14)20)16-13(15-8)17-4-5-18-9(7-17)2-3-11(18)19/h6,9H,2-5,7H2,1H3,(H2,14,20)
InChIKeyVAQYTGJJPYYGBD-UHFFFAOYSA-N
XLogP0.23
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide
CID 107547681
2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide
CID 107547420
2-(4-tert-butylpiperidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547245
2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide
CID 107547028
2-[2-(ethylamino)-6-methylpyrimidin-4-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862622
2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide
CID 107546997
6-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrimidine-4-carbothioamide
CID 107547818
2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547072
2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547264
2-(4-amino-6-methoxy-1,3,5-triazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862624
2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107546727
2-[(4-amino-6-methylpyrimidin-2-yl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863191

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide?
The IUPAC name of 6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide (CID 107547883) is 6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide.
What is the SMILES notation for 6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide?
The canonical SMILES for 6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(N2CCN3C(=O)CCC3C2)n1.
What is the InChIKey of 6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide?
The InChIKey is VAQYTGJJPYYGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-8-6-10(12(14)20)16-13(15-8)17-4-5-18-9(7-17)2-3-11(18)19/h6,9H,2-5,7H2,1H3,(H2,14,20).
What are the key properties of 6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide?
6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide has a molecular weight of 291.38 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).