4-[ethyl(2-hydroxyethyl)amino]-5-nitro-1H-pyrimidin-6-one

C8H12N4O4 — CID 135678115

IUPAC4-[ethyl(2-hydroxyethyl)amino]-5-nitro-1H-pyrimidin-6-one
SMILESCCN(CCO)c1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-2-11(3-4-13)7-6(12(15)16)8(14)10-5-9-7/h5,13H,2-4H2,1H3,(H,9,10,14)
InChIKeyKTHOVIXBWJSVPT-UHFFFAOYSA-N
MW228.21 g/mol
LogP-0.50
Rot. Bonds5

About 4-[ethyl(2-hydroxyethyl)amino]-5-nitro-1H-pyrimidin-6-one

4-[ethyl(2-hydroxyethyl)amino]-5-nitro-1H-pyrimidin-6-one (PubChem CID 135678115) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 4-[ethyl(2-hydroxyethyl)amino]-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[ethyl(2-hydroxyethyl)amino]-5-nitro-1H-pyrimidin-6-one
PubChem CID135678115
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name4-[ethyl(2-hydroxyethyl)amino]-5-nitro-1H-pyrimidin-6-one
SMILESCCN(CCO)c1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-2-11(3-4-13)7-6(12(15)16)8(14)10-5-9-7/h5,13H,2-4H2,1H3,(H,9,10,14)
InChIKeyKTHOVIXBWJSVPT-UHFFFAOYSA-N
XLogP-0.50
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[ethyl(2-hydroxyethyl)amino]-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-[ethyl(2-hydroxyethyl)amino]-5-nitro-1H-pyrimidin-6-one (CID 135678115) is 4-[ethyl(2-hydroxyethyl)amino]-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[ethyl(2-hydroxyethyl)amino]-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[ethyl(2-hydroxyethyl)amino]-5-nitro-1H-pyrimidin-6-one is CCN(CCO)c1nc[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 4-[ethyl(2-hydroxyethyl)amino]-5-nitro-1H-pyrimidin-6-one?
The InChIKey is KTHOVIXBWJSVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-2-11(3-4-13)7-6(12(15)16)8(14)10-5-9-7/h5,13H,2-4H2,1H3,(H,9,10,14).
What are the key properties of 4-[ethyl(2-hydroxyethyl)amino]-5-nitro-1H-pyrimidin-6-one?
4-[ethyl(2-hydroxyethyl)amino]-5-nitro-1H-pyrimidin-6-one has a molecular weight of 228.21 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2-hydroxyethyl)amino]-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135678115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).