2-amino-5-nitro-4-(3-oxobutan-2-ylamino)-1H-pyrimidin-6-one

C8H11N5O4 — CID 137119866

IUPAC2-amino-5-nitro-4-(3-oxobutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(=O)C(C)Nc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N5O4/c1-3(4(2)14)10-6-5(13(16)17)7(15)12-8(9)11-6/h3H,1-2H3,(H4,9,10,11,12,15)
InChIKeyBVAPMRATPOBVME-UHFFFAOYSA-N
MW241.21 g/mol
LogP-0.35
Rot. Bonds4

About 2-amino-5-nitro-4-(3-oxobutan-2-ylamino)-1H-pyrimidin-6-one

2-amino-5-nitro-4-(3-oxobutan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 137119866) has the molecular formula C8H11N5O4 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2-amino-5-nitro-4-(3-oxobutan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-nitro-4-(3-oxobutan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID137119866
Molecular FormulaC8H11N5O4
Molecular Weight241.21 g/mol
Exact Mass241.08
IUPAC Name2-amino-5-nitro-4-(3-oxobutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(=O)C(C)Nc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N5O4/c1-3(4(2)14)10-6-5(13(16)17)7(15)12-8(9)11-6/h3H,1-2H3,(H4,9,10,11,12,15)
InChIKeyBVAPMRATPOBVME-UHFFFAOYSA-N
XLogP-0.35
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
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 2-amino-5-nitro-4-(3-oxobutan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-nitro-4-(3-oxobutan-2-ylamino)-1H-pyrimidin-6-one (CID 137119866) is 2-amino-5-nitro-4-(3-oxobutan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-nitro-4-(3-oxobutan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-nitro-4-(3-oxobutan-2-ylamino)-1H-pyrimidin-6-one is CC(=O)C(C)Nc1nc(N)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-amino-5-nitro-4-(3-oxobutan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is BVAPMRATPOBVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O4/c1-3(4(2)14)10-6-5(13(16)17)7(15)12-8(9)11-6/h3H,1-2H3,(H4,9,10,11,12,15).
What are the key properties of 2-amino-5-nitro-4-(3-oxobutan-2-ylamino)-1H-pyrimidin-6-one?
2-amino-5-nitro-4-(3-oxobutan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 241.21 g/mol, XLogP of -0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-nitro-4-(3-oxobutan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137119866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).