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

C15H18N4O4S — CID 126756625

IUPACethyl 6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CC(NC(=O)OC)CN2C(c2nccs2)=NC1
InChIInChI=1S/C15H18N4O4S/c1-3-23-14(20)10-7-17-12(13-16-4-5-24-13)19-8-9(6-11(10)19)18-15(21)22-2/h4-5,9H,3,6-8H2,1-2H3,(H,18,21)
InChIKeyNPRRRKOGZYDAKR-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.15
Rot. Bonds4

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

ethyl 6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126756625) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is ethyl 6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126756625
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Nameethyl 6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CC(NC(=O)OC)CN2C(c2nccs2)=NC1
InChIInChI=1S/C15H18N4O4S/c1-3-23-14(20)10-7-17-12(13-16-4-5-24-13)19-8-9(6-11(10)19)18-15(21)22-2/h4-5,9H,3,6-8H2,1-2H3,(H,18,21)
InChIKeyNPRRRKOGZYDAKR-UHFFFAOYSA-N
XLogP1.15
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126756625) is ethyl 6-(methoxycarbonylamino)-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-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2CC(NC(=O)OC)CN2C(c2nccs2)=NC1.
What is the InChIKey of ethyl 6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is NPRRRKOGZYDAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-3-23-14(20)10-7-17-12(13-16-4-5-24-13)19-8-9(6-11(10)19)18-15(21)22-2/h4-5,9H,3,6-8H2,1-2H3,(H,18,21).
What are the key properties of ethyl 6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl 6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126756625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).