3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde

C8H9N3O2 — CID 178137630

IUPAC3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde
SMILESNc1cnc2n(c1=O)C(C=O)CC2
InChIInChI=1S/C8H9N3O2/c9-6-3-10-7-2-1-5(4-12)11(7)8(6)13/h3-5H,1-2,9H2
InChIKeyUSFZZXFVDOVZNZ-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.49
Rot. Bonds1

About 3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde

3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde (PubChem CID 178137630) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde
PubChem CID178137630
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde
SMILESNc1cnc2n(c1=O)C(C=O)CC2
InChIInChI=1S/C8H9N3O2/c9-6-3-10-7-2-1-5(4-12)11(7)8(6)13/h3-5H,1-2,9H2
InChIKeyUSFZZXFVDOVZNZ-UHFFFAOYSA-N
XLogP-0.49
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-acetyl-3-(methylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 54424101
(6S)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde
CID 117971398
4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 140657439
(6S)-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 171655027
3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde;methoxymethane
CID 178137629
3-bromo-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde
CID 178138588

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde?
The IUPAC name of 3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde (CID 178137630) is 3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde?
The canonical SMILES for 3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde is Nc1cnc2n(c1=O)C(C=O)CC2.
What is the InChIKey of 3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde?
The InChIKey is USFZZXFVDOVZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c9-6-3-10-7-2-1-5(4-12)11(7)8(6)13/h3-5H,1-2,9H2.
What are the key properties of 3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde?
3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde has a molecular weight of 179.18 g/mol, XLogP of -0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 178137630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).