methyl (6S)-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate

C9H12N2O2 — CID 143873425

IUPACmethyl (6S)-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)[C@@H]1CCC2=NC=CCN21
InChIInChI=1S/C9H12N2O2/c1-13-9(12)7-3-4-8-10-5-2-6-11(7)8/h2,5,7H,3-4,6H2,1H3/t7-/m0/s1
InChIKeySIQXTDITGRMOQK-ZETCQYMHSA-N
MW180.21 g/mol
LogP0.55
Rot. Bonds1

About methyl (6S)-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate

methyl (6S)-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 143873425) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl (6S)-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID143873425
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl (6S)-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)[C@@H]1CCC2=NC=CCN21
InChIInChI=1S/C9H12N2O2/c1-13-9(12)7-3-4-8-10-5-2-6-11(7)8/h2,5,7H,3-4,6H2,1H3/t7-/m0/s1
InChIKeySIQXTDITGRMOQK-ZETCQYMHSA-N
XLogP0.55
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl (6S)-4,6,7,8-tetrahydro-4-oxopyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 57907453
methyl 4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 68059136
Methyl 1-methyl-5-(3-oxoprop-1-enylimino)pyrrolidine-2-carboxylate
CID 123219468
4,6,7,8-Tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid
CID 141472787
formaldehyde;methyl (6S)-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 143873424
sodium 1-formyl-5-[(Z)-prop-1-enyl]iminopyrrolidine-2-carboxylate
CID 145568787
Ethyl 4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 151609230
2-methylpropyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 175512510
2-methylpropyl 4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 175512511
methyl (6S)-2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 175979902
ethyl (6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137717
methyl (6S)-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 178137962

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (6S)-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 143873425) is methyl (6S)-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (6S)-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (6S)-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate is COC(=O)[C@@H]1CCC2=NC=CCN21.
What is the InChIKey of methyl (6S)-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is SIQXTDITGRMOQK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-13-9(12)7-3-4-8-10-5-2-6-11(7)8/h2,5,7H,3-4,6H2,1H3/t7-/m0/s1.
What are the key properties of methyl (6S)-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
methyl (6S)-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 143873425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).