2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetaldehyde

C6H7N5O4 — CID 171384086

IUPAC2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetaldehyde
SMILESNc1nc(NCC=O)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C6H7N5O4/c7-6-9-4(8-1-2-12)3(11(14)15)5(13)10-6/h2H,1H2,(H4,7,8,9,10,13)
InChIKeyRPVDNRJXOOFOBG-UHFFFAOYSA-N
MW213.15 g/mol
LogP-1.13
Rot. Bonds4

About 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetaldehyde

2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetaldehyde (PubChem CID 171384086) has the molecular formula C6H7N5O4 and a molecular weight of 213.15 g/mol. Its IUPAC name is 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetaldehyde.

Molecular Properties

Compound Name2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetaldehyde
PubChem CID171384086
Molecular FormulaC6H7N5O4
Molecular Weight213.15 g/mol
Exact Mass213.05
IUPAC Name2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetaldehyde
SMILESNc1nc(NCC=O)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C6H7N5O4/c7-6-9-4(8-1-2-12)3(11(14)15)5(13)10-6/h2H,1H2,(H4,7,8,9,10,13)
InChIKeyRPVDNRJXOOFOBG-UHFFFAOYSA-N
XLogP-1.13
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2-Amino-1-methyl-5-nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino]acetaldehyde
CID 45097985
2-amino-6-((2-hydroxyethyl)amino)-5-(nitro)pyrimidin-4(3H)-one
CID 135502015
2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile
CID 135843165
N-[4-(ethylamino)-5-nitro-6-oxo-1H-pyrimidin-2-yl]acetamide
CID 137084781
(2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal
CID 137048092
(2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal
CID 137048093
2-Amino-6-(ethylamino)-5-nitro-4(3H)-pyrimidinone
CID 165347569
2-[(2-Amino-1,6-dihydro-5-nitro-6-oxo-4-pyrimidinyl)amino]propanal
CID 165350744

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetaldehyde?
The IUPAC name of 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetaldehyde (CID 171384086) is 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetaldehyde.
What is the SMILES notation for 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetaldehyde?
The canonical SMILES for 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetaldehyde is Nc1nc(NCC=O)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetaldehyde?
The InChIKey is RPVDNRJXOOFOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O4/c7-6-9-4(8-1-2-12)3(11(14)15)5(13)10-6/h2H,1H2,(H4,7,8,9,10,13).
What are the key properties of 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetaldehyde?
2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetaldehyde has a molecular weight of 213.15 g/mol, XLogP of -1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetaldehyde is sourced from PubChem (CID 171384086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).