4-[bis(2-methoxyethyl)amino]-5-nitro-1H-pyrimidin-6-one

C10H16N4O5 — CID 135678118

IUPAC4-[bis(2-methoxyethyl)amino]-5-nitro-1H-pyrimidin-6-one
SMILESCOCCN(CCOC)c1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O5/c1-18-5-3-13(4-6-19-2)9-8(14(16)17)10(15)12-7-11-9/h7H,3-6H2,1-2H3,(H,11,12,15)
InChIKeyUBYDJTNBYJZVKH-UHFFFAOYSA-N
MW272.26 g/mol
LogP-0.22
Rot. Bonds8

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

4-[bis(2-methoxyethyl)amino]-5-nitro-1H-pyrimidin-6-one (PubChem CID 135678118) has the molecular formula C10H16N4O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)amino]-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[bis(2-methoxyethyl)amino]-5-nitro-1H-pyrimidin-6-one
PubChem CID135678118
Molecular FormulaC10H16N4O5
Molecular Weight272.26 g/mol
Exact Mass272.11
IUPAC Name4-[bis(2-methoxyethyl)amino]-5-nitro-1H-pyrimidin-6-one
SMILESCOCCN(CCOC)c1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O5/c1-18-5-3-13(4-6-19-2)9-8(14(16)17)10(15)12-7-11-9/h7H,3-6H2,1-2H3,(H,11,12,15)
InChIKeyUBYDJTNBYJZVKH-UHFFFAOYSA-N
XLogP-0.22
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[bis(2-methoxyethyl)amino]-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-[bis(2-methoxyethyl)amino]-5-nitro-1H-pyrimidin-6-one (CID 135678118) is 4-[bis(2-methoxyethyl)amino]-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[bis(2-methoxyethyl)amino]-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[bis(2-methoxyethyl)amino]-5-nitro-1H-pyrimidin-6-one is COCCN(CCOC)c1nc[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 4-[bis(2-methoxyethyl)amino]-5-nitro-1H-pyrimidin-6-one?
The InChIKey is UBYDJTNBYJZVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O5/c1-18-5-3-13(4-6-19-2)9-8(14(16)17)10(15)12-7-11-9/h7H,3-6H2,1-2H3,(H,11,12,15).
What are the key properties of 4-[bis(2-methoxyethyl)amino]-5-nitro-1H-pyrimidin-6-one?
4-[bis(2-methoxyethyl)amino]-5-nitro-1H-pyrimidin-6-one has a molecular weight of 272.26 g/mol, XLogP of -0.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methoxyethyl)amino]-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135678118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).