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

C15H20N4O3S2 — CID 126757152

IUPACmethyl 6-[2-hydroxyethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2CC(N(CCO)SC)CN2C(c2nccs2)=NC1
InChIInChI=1S/C15H20N4O3S2/c1-22-15(21)11-8-17-13(14-16-3-6-24-14)18-9-10(7-12(11)18)19(23-2)4-5-20/h3,6,10,20H,4-5,7-9H2,1-2H3
InChIKeyLSLMXFLVXCKLNK-UHFFFAOYSA-N
MW368.48 g/mol
LogP0.98
Rot. Bonds6

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

methyl 6-[2-hydroxyethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126757152) has the molecular formula C15H20N4O3S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is methyl 6-[2-hydroxyethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-hydroxyethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126757152
Molecular FormulaC15H20N4O3S2
Molecular Weight368.48 g/mol
Exact Mass368.10
IUPAC Namemethyl 6-[2-hydroxyethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2CC(N(CCO)SC)CN2C(c2nccs2)=NC1
InChIInChI=1S/C15H20N4O3S2/c1-22-15(21)11-8-17-13(14-16-3-6-24-14)18-9-10(7-12(11)18)19(23-2)4-5-20/h3,6,10,20H,4-5,7-9H2,1-2H3
InChIKeyLSLMXFLVXCKLNK-UHFFFAOYSA-N
XLogP0.98
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 6-[2-hydroxyethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-hydroxyethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[2-hydroxyethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126757152) is methyl 6-[2-hydroxyethyl(methylsulfanyl)amino]-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-[2-hydroxyethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[2-hydroxyethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is COC(=O)C1=C2CC(N(CCO)SC)CN2C(c2nccs2)=NC1.
What is the InChIKey of methyl 6-[2-hydroxyethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is LSLMXFLVXCKLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S2/c1-22-15(21)11-8-17-13(14-16-3-6-24-14)18-9-10(7-12(11)18)19(23-2)4-5-20/h3,6,10,20H,4-5,7-9H2,1-2H3.
What are the key properties of methyl 6-[2-hydroxyethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
methyl 6-[2-hydroxyethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-hydroxyethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126757152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).