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

C8H12N4O4 — CID 135709672

IUPAC4-(1-methoxypropan-2-ylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCOCC(C)Nc1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-5(3-16-2)11-7-6(12(14)15)8(13)10-4-9-7/h4-5H,3H2,1-2H3,(H2,9,10,11,13)
InChIKeyJHIKJDWDTKALKP-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.12
Rot. Bonds5

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

4-(1-methoxypropan-2-ylamino)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135709672) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 4-(1-methoxypropan-2-ylamino)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-methoxypropan-2-ylamino)-5-nitro-1H-pyrimidin-6-one
PubChem CID135709672
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name4-(1-methoxypropan-2-ylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCOCC(C)Nc1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-5(3-16-2)11-7-6(12(14)15)8(13)10-4-9-7/h4-5H,3H2,1-2H3,(H2,9,10,11,13)
InChIKeyJHIKJDWDTKALKP-UHFFFAOYSA-N
XLogP0.12
TPSA110.15 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 ≤ 50.12
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-(1-methoxypropan-2-ylamino)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-methoxypropan-2-ylamino)-5-nitro-1H-pyrimidin-6-one (CID 135709672) is 4-(1-methoxypropan-2-ylamino)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-methoxypropan-2-ylamino)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-methoxypropan-2-ylamino)-5-nitro-1H-pyrimidin-6-one is COCC(C)Nc1nc[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 4-(1-methoxypropan-2-ylamino)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is JHIKJDWDTKALKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-5(3-16-2)11-7-6(12(14)15)8(13)10-4-9-7/h4-5H,3H2,1-2H3,(H2,9,10,11,13).
What are the key properties of 4-(1-methoxypropan-2-ylamino)-5-nitro-1H-pyrimidin-6-one?
4-(1-methoxypropan-2-ylamino)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 228.21 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxypropan-2-ylamino)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135709672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).