2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetaldehyde

C7H9N5O4 — CID 45097985

IUPAC2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetaldehyde
SMILESCn1c(N)nc(NCC=O)c([N+](=O)[O-])c1=O
InChIInChI=1S/C7H9N5O4/c1-11-6(14)4(12(15)16)5(9-2-3-13)10-7(11)8/h3,9H,2H2,1H3,(H2,8,10)
InChIKeyOPYLJLAJVLGJNV-UHFFFAOYSA-N
MW227.18 g/mol
LogP-1.12
Rot. Bonds4

About 2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetaldehyde

2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetaldehyde (PubChem CID 45097985) has the molecular formula C7H9N5O4 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetaldehyde.

Molecular Properties

Compound Name2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetaldehyde
PubChem CID45097985
Molecular FormulaC7H9N5O4
Molecular Weight227.18 g/mol
Exact Mass227.07
IUPAC Name2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetaldehyde
SMILESCn1c(N)nc(NCC=O)c([N+](=O)[O-])c1=O
InChIInChI=1S/C7H9N5O4/c1-11-6(14)4(12(15)16)5(9-2-3-13)10-7(11)8/h3,9H,2H2,1H3,(H2,8,10)
InChIKeyOPYLJLAJVLGJNV-UHFFFAOYSA-N
XLogP-1.12
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetaldehyde?
The IUPAC name of 2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetaldehyde (CID 45097985) is 2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetaldehyde.
What is the SMILES notation for 2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetaldehyde?
The canonical SMILES for 2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetaldehyde is Cn1c(N)nc(NCC=O)c([N+](=O)[O-])c1=O.
What is the InChIKey of 2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetaldehyde?
The InChIKey is OPYLJLAJVLGJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O4/c1-11-6(14)4(12(15)16)5(9-2-3-13)10-7(11)8/h3,9H,2H2,1H3,(H2,8,10).
What are the key properties of 2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetaldehyde?
2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetaldehyde has a molecular weight of 227.18 g/mol, XLogP of -1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetaldehyde is sourced from PubChem (CID 45097985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).