2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine;methyl hydrogen carbonate

C9H16N2O3 — CID 173401966

IUPAC2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine;methyl hydrogen carbonate
SMILESC1CN=C2CCCN2C1.COC(=O)O
InChIInChI=1S/C7H12N2.C2H4O3/c1-3-7-8-4-2-6-9(7)5-1;1-5-2(3)4/h1-6H2;1H3,(H,3,4)
InChIKeyMFPOUYYKHDGOLI-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.20
Rot. Bonds

About 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine;methyl hydrogen carbonate

2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine;methyl hydrogen carbonate (PubChem CID 173401966) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine;methyl hydrogen carbonate.

Molecular Properties

Compound Name2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine;methyl hydrogen carbonate
PubChem CID173401966
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine;methyl hydrogen carbonate
SMILESC1CN=C2CCCN2C1.COC(=O)O
InChIInChI=1S/C7H12N2.C2H4O3/c1-3-7-8-4-2-6-9(7)5-1;1-5-2(3)4/h1-6H2;1H3,(H,3,4)
InChIKeyMFPOUYYKHDGOLI-UHFFFAOYSA-N
XLogP1.20
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine;methyl hydrogen carbonate?
The IUPAC name of 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine;methyl hydrogen carbonate (CID 173401966) is 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine;methyl hydrogen carbonate.
What is the SMILES notation for 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine;methyl hydrogen carbonate?
The canonical SMILES for 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine;methyl hydrogen carbonate is C1CN=C2CCCN2C1.COC(=O)O.
What is the InChIKey of 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine;methyl hydrogen carbonate?
The InChIKey is MFPOUYYKHDGOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C2H4O3/c1-3-7-8-4-2-6-9(7)5-1;1-5-2(3)4/h1-6H2;1H3,(H,3,4).
What are the key properties of 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine;methyl hydrogen carbonate?
2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine;methyl hydrogen carbonate has a molecular weight of 200.24 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine;methyl hydrogen carbonate is sourced from PubChem (CID 173401966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).