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

C14H16N4O3S — CID 135159696

IUPACethyl 6-(nitrosomethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CC(CN=O)CN2C(c2nccs2)=NC1
InChIInChI=1S/C14H16N4O3S/c1-2-21-14(19)10-7-16-12(13-15-3-4-22-13)18-8-9(6-17-20)5-11(10)18/h3-4,9H,2,5-8H2,1H3
InChIKeyZKNDFFKRXHRHKA-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.81
Rot. Bonds5

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

ethyl 6-(nitrosomethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 135159696) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is ethyl 6-(nitrosomethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(nitrosomethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID135159696
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Nameethyl 6-(nitrosomethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CC(CN=O)CN2C(c2nccs2)=NC1
InChIInChI=1S/C14H16N4O3S/c1-2-21-14(19)10-7-16-12(13-15-3-4-22-13)18-8-9(6-17-20)5-11(10)18/h3-4,9H,2,5-8H2,1H3
InChIKeyZKNDFFKRXHRHKA-UHFFFAOYSA-N
XLogP1.81
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(nitrosomethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-(nitrosomethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 135159696) is ethyl 6-(nitrosomethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-(nitrosomethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-(nitrosomethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2CC(CN=O)CN2C(c2nccs2)=NC1.
What is the InChIKey of ethyl 6-(nitrosomethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is ZKNDFFKRXHRHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-2-21-14(19)10-7-16-12(13-15-3-4-22-13)18-8-9(6-17-20)5-11(10)18/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 6-(nitrosomethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl 6-(nitrosomethyl)-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 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(nitrosomethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 135159696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).