4-(methylamino)-5-nitro-1H-pyrimidin-6-one

C5H6N4O3 — CID 135424258

IUPAC4-(methylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCNc1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C5H6N4O3/c1-6-4-3(9(11)12)5(10)8-2-7-4/h2H,1H3,(H2,6,7,8,10)
InChIKeyXSUMVHAKMGCFBA-UHFFFAOYSA-N
MW170.13 g/mol
LogP-0.28
Rot. Bonds2

About 4-(methylamino)-5-nitro-1H-pyrimidin-6-one

4-(methylamino)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135424258) has the molecular formula C5H6N4O3 and a molecular weight of 170.13 g/mol. Its IUPAC name is 4-(methylamino)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(methylamino)-5-nitro-1H-pyrimidin-6-one
PubChem CID135424258
Molecular FormulaC5H6N4O3
Molecular Weight170.13 g/mol
Exact Mass170.04
IUPAC Name4-(methylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCNc1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C5H6N4O3/c1-6-4-3(9(11)12)5(10)8-2-7-4/h2H,1H3,(H2,6,7,8,10)
InChIKeyXSUMVHAKMGCFBA-UHFFFAOYSA-N
XLogP-0.28
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-(methylamino)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(methylamino)-5-nitro-1H-pyrimidin-6-one (CID 135424258) is 4-(methylamino)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(methylamino)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(methylamino)-5-nitro-1H-pyrimidin-6-one is CNc1nc[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 4-(methylamino)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is XSUMVHAKMGCFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O3/c1-6-4-3(9(11)12)5(10)8-2-7-4/h2H,1H3,(H2,6,7,8,10).
What are the key properties of 4-(methylamino)-5-nitro-1H-pyrimidin-6-one?
4-(methylamino)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 170.13 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135424258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).