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

C14H16N4O3S — CID 126757179

IUPACmethyl 6-acetamido-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2CC(NC(C)=O)CN2C(c2nccs2)=NC1
InChIInChI=1S/C14H16N4O3S/c1-8(19)17-9-5-11-10(14(20)21-2)6-16-12(18(11)7-9)13-15-3-4-22-13/h3-4,9H,5-7H2,1-2H3,(H,17,19)
InChIKeyPHRXWQOMSNKYFI-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.54
Rot. Bonds3

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

methyl 6-acetamido-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126757179) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl 6-acetamido-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetamido-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126757179
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Namemethyl 6-acetamido-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2CC(NC(C)=O)CN2C(c2nccs2)=NC1
InChIInChI=1S/C14H16N4O3S/c1-8(19)17-9-5-11-10(14(20)21-2)6-16-12(18(11)7-9)13-15-3-4-22-13/h3-4,9H,5-7H2,1-2H3,(H,17,19)
InChIKeyPHRXWQOMSNKYFI-UHFFFAOYSA-N
XLogP0.54
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-acetamido-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-acetamido-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126757179) is methyl 6-acetamido-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-acetamido-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-acetamido-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is COC(=O)C1=C2CC(NC(C)=O)CN2C(c2nccs2)=NC1.
What is the InChIKey of methyl 6-acetamido-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is PHRXWQOMSNKYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-8(19)17-9-5-11-10(14(20)21-2)6-16-12(18(11)7-9)13-15-3-4-22-13/h3-4,9H,5-7H2,1-2H3,(H,17,19).
What are the key properties of methyl 6-acetamido-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
methyl 6-acetamido-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetamido-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126757179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).