3-(2-aminoethyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one

C9H12ClN3O — CID 83886170

IUPAC3-(2-aminoethyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
SMILESNCCc1c(Cl)nc2n(c1=O)CCC2
InChIInChI=1S/C9H12ClN3O/c10-8-6(3-4-11)9(14)13-5-1-2-7(13)12-8/h1-5,11H2
InChIKeyKJZMYNKNLRNFMX-UHFFFAOYSA-N
MW213.67 g/mol
LogP0.34
Rot. Bonds2

About 3-(2-aminoethyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one

3-(2-aminoethyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one (PubChem CID 83886170) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 3-(2-aminoethyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
PubChem CID83886170
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name3-(2-aminoethyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
SMILESNCCc1c(Cl)nc2n(c1=O)CCC2
InChIInChI=1S/C9H12ClN3O/c10-8-6(3-4-11)9(14)13-5-1-2-7(13)12-8/h1-5,11H2
InChIKeyKJZMYNKNLRNFMX-UHFFFAOYSA-N
XLogP0.34
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl)acetaldehyde
CID 83885894
2-chloro-3-(methylaminomethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 83886169
3-(2-Aminoethyl)-2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 83893064
3-(3-aminopropyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 83893065
2-chloro-3-[2-(methylamino)ethyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 83893066
3-(2-aminopropyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 83893067
3-(1-aminopropan-2-yl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 83893068
3-(3-amino-2-methylpropyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 83899207
3-(2-aminoethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 115015402

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(2-aminoethyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one (CID 83886170) is 3-(2-aminoethyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(2-aminoethyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(2-aminoethyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one is NCCc1c(Cl)nc2n(c1=O)CCC2.
What is the InChIKey of 3-(2-aminoethyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?
The InChIKey is KJZMYNKNLRNFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c10-8-6(3-4-11)9(14)13-5-1-2-7(13)12-8/h1-5,11H2.
What are the key properties of 3-(2-aminoethyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?
3-(2-aminoethyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one has a molecular weight of 213.67 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-2-chloro-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 83886170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).