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

C7H9N5O4 — CID 165350744

IUPAC2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal
SMILESCC(C=O)Nc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N5O4/c1-3(2-13)9-5-4(12(15)16)6(14)11-7(8)10-5/h2-3H,1H3,(H4,8,9,10,11,14)
InChIKeyDGHLKYWMCCWZEX-UHFFFAOYSA-N
MW227.18 g/mol
LogP-0.74
Rot. Bonds4

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

2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal (PubChem CID 165350744) has the molecular formula C7H9N5O4 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal.

Molecular Properties

Compound Name2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal
PubChem CID165350744
Molecular FormulaC7H9N5O4
Molecular Weight227.18 g/mol
Exact Mass227.07
IUPAC Name2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal
SMILESCC(C=O)Nc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N5O4/c1-3(2-13)9-5-4(12(15)16)6(14)11-7(8)10-5/h2-3H,1H3,(H4,8,9,10,11,14)
InChIKeyDGHLKYWMCCWZEX-UHFFFAOYSA-N
XLogP-0.74
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-0.74
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal?
The IUPAC name of 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal (CID 165350744) is 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal.
What is the SMILES notation for 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal?
The canonical SMILES for 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal is CC(C=O)Nc1nc(N)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal?
The InChIKey is DGHLKYWMCCWZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O4/c1-3(2-13)9-5-4(12(15)16)6(14)11-7(8)10-5/h2-3H,1H3,(H4,8,9,10,11,14).
What are the key properties of 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal?
2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal has a molecular weight of 227.18 g/mol, XLogP of -0.74, 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]propanal is sourced from PubChem (CID 165350744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).