2,3,4,6,7,8,9,9a-octahydropyrimido[1,2-a]pyrimidine-1-carboxylate

C8H14N3O2- — CID 135041928

IUPAC2,3,4,6,7,8,9,9a-octahydropyrimido[1,2-a]pyrimidine-1-carboxylate
SMILESO=C([O-])N1CCCN2CCCNC21
InChIInChI=1S/C8H15N3O2/c12-8(13)11-6-2-5-10-4-1-3-9-7(10)11/h7,9H,1-6H2,(H,12,13)/p-1
InChIKeyKFEALRCHJLSZPU-UHFFFAOYSA-M
MW184.22 g/mol
LogP-1.39
Rot. Bonds

About 2,3,4,6,7,8,9,9a-octahydropyrimido[1,2-a]pyrimidine-1-carboxylate

2,3,4,6,7,8,9,9a-octahydropyrimido[1,2-a]pyrimidine-1-carboxylate (PubChem CID 135041928) has the molecular formula C8H14N3O2- and a molecular weight of 184.22 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydropyrimido[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,9a-octahydropyrimido[1,2-a]pyrimidine-1-carboxylate
PubChem CID135041928
Molecular FormulaC8H14N3O2-
Molecular Weight184.22 g/mol
Exact Mass184.11
IUPAC Name2,3,4,6,7,8,9,9a-octahydropyrimido[1,2-a]pyrimidine-1-carboxylate
SMILESO=C([O-])N1CCCN2CCCNC21
InChIInChI=1S/C8H15N3O2/c12-8(13)11-6-2-5-10-4-1-3-9-7(10)11/h7,9H,1-6H2,(H,12,13)/p-1
InChIKeyKFEALRCHJLSZPU-UHFFFAOYSA-M
XLogP-1.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-3,7,10,14-tetrazatricyclo[8.4.0.02,7]tetradecane
CID 10867261
(2R)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 132526338
3,7,9,13-tetrazatricyclo[7.4.0.02,7]tridecane
CID 58681478
lithium 1,3-diazepane-2-carboxylate
CID 139988756
bis(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)methanone
CID 175339553
ethane;methane;2-methylpiperidine;bis(1-(2-methylpiperidin-1-yl)ethanone)
CID 159317096
3-piperidin-1-ylpiperidine-2-carboxylic acid
CID 83835245
potassium (2S)-pyrrolidine-2-carboxylate
CID 23681229
azanium (2S)-pyrrolidine-2-carboxylate
CID 141355095
copper (2S)-pyrrolidine-2-carboxylate
CID 172711249
lithium (2S)-pyrrolidine-2-carboxylate
CID 23691818
dilithium bis((2S)-pyrrolidine-2-carboxylate)
CID 169095564

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydropyrimido[1,2-a]pyrimidine-1-carboxylate?
The IUPAC name of 2,3,4,6,7,8,9,9a-octahydropyrimido[1,2-a]pyrimidine-1-carboxylate (CID 135041928) is 2,3,4,6,7,8,9,9a-octahydropyrimido[1,2-a]pyrimidine-1-carboxylate.
What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydropyrimido[1,2-a]pyrimidine-1-carboxylate?
The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydropyrimido[1,2-a]pyrimidine-1-carboxylate is O=C([O-])N1CCCN2CCCNC21.
What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydropyrimido[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is KFEALRCHJLSZPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N3O2/c12-8(13)11-6-2-5-10-4-1-3-9-7(10)11/h7,9H,1-6H2,(H,12,13)/p-1.
What are the key properties of 2,3,4,6,7,8,9,9a-octahydropyrimido[1,2-a]pyrimidine-1-carboxylate?
2,3,4,6,7,8,9,9a-octahydropyrimido[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 184.22 g/mol, XLogP of -1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,9a-octahydropyrimido[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 135041928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).