4-(2-methoxyethylamino)-5-nitro-1H-pyrimidin-6-one

C7H10N4O4 — CID 135585667

IUPAC4-(2-methoxyethylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCOCCNc1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H10N4O4/c1-15-3-2-8-6-5(11(13)14)7(12)10-4-9-6/h4H,2-3H2,1H3,(H2,8,9,10,12)
InChIKeyCJKUAXLOSRSCKC-UHFFFAOYSA-N
MW214.18 g/mol
LogP-0.26
Rot. Bonds5

About 4-(2-methoxyethylamino)-5-nitro-1H-pyrimidin-6-one

4-(2-methoxyethylamino)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135585667) has the molecular formula C7H10N4O4 and a molecular weight of 214.18 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-5-nitro-1H-pyrimidin-6-one
PubChem CID135585667
Molecular FormulaC7H10N4O4
Molecular Weight214.18 g/mol
Exact Mass214.07
IUPAC Name4-(2-methoxyethylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCOCCNc1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H10N4O4/c1-15-3-2-8-6-5(11(13)14)7(12)10-4-9-6/h4H,2-3H2,1H3,(H2,8,9,10,12)
InChIKeyCJKUAXLOSRSCKC-UHFFFAOYSA-N
XLogP-0.26
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-(2-methoxyethylamino)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-methoxyethylamino)-5-nitro-1H-pyrimidin-6-one (CID 135585667) is 4-(2-methoxyethylamino)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-methoxyethylamino)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-methoxyethylamino)-5-nitro-1H-pyrimidin-6-one is COCCNc1nc[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 4-(2-methoxyethylamino)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is CJKUAXLOSRSCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O4/c1-15-3-2-8-6-5(11(13)14)7(12)10-4-9-6/h4H,2-3H2,1H3,(H2,8,9,10,12).
What are the key properties of 4-(2-methoxyethylamino)-5-nitro-1H-pyrimidin-6-one?
4-(2-methoxyethylamino)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 214.18 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135585667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).