methyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C17H17N5O2S2 — CID 135159694

IUPACmethyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2CC(NSc3cccnc3)CN2C(c2nccs2)=NC1
InChIInChI=1S/C17H17N5O2S2/c1-24-17(23)13-9-20-15(16-19-5-6-25-16)22-10-11(7-14(13)22)21-26-12-3-2-4-18-8-12/h2-6,8,11,21H,7,9-10H2,1H3
InChIKeyWBOCMXCERUYVTK-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.10
Rot. Bonds5

About methyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

methyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 135159694) has the molecular formula C17H17N5O2S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is methyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID135159694
Molecular FormulaC17H17N5O2S2
Molecular Weight387.49 g/mol
Exact Mass387.08
IUPAC Namemethyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2CC(NSc3cccnc3)CN2C(c2nccs2)=NC1
InChIInChI=1S/C17H17N5O2S2/c1-24-17(23)13-9-20-15(16-19-5-6-25-16)22-10-11(7-14(13)22)21-26-12-3-2-4-18-8-12/h2-6,8,11,21H,7,9-10H2,1H3
InChIKeyWBOCMXCERUYVTK-UHFFFAOYSA-N
XLogP2.10
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 135159694) is methyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is COC(=O)C1=C2CC(NSc3cccnc3)CN2C(c2nccs2)=NC1.
What is the InChIKey of methyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is WBOCMXCERUYVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S2/c1-24-17(23)13-9-20-15(16-19-5-6-25-16)22-10-11(7-14(13)22)21-26-12-3-2-4-18-8-12/h2-6,8,11,21H,7,9-10H2,1H3.
What are the key properties of methyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
methyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 387.49 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 135159694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).