4-(3-methylbutylamino)-5-nitro-1H-pyrimidin-6-one

C9H14N4O3 — CID 135709649

IUPAC4-(3-methylbutylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCC(C)CCNc1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O3/c1-6(2)3-4-10-8-7(13(15)16)9(14)12-5-11-8/h5-6H,3-4H2,1-2H3,(H2,10,11,12,14)
InChIKeySKRWVSQEWGHWCW-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.14
Rot. Bonds5

About 4-(3-methylbutylamino)-5-nitro-1H-pyrimidin-6-one

4-(3-methylbutylamino)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135709649) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 4-(3-methylbutylamino)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-methylbutylamino)-5-nitro-1H-pyrimidin-6-one
PubChem CID135709649
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name4-(3-methylbutylamino)-5-nitro-1H-pyrimidin-6-one
SMILESCC(C)CCNc1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O3/c1-6(2)3-4-10-8-7(13(15)16)9(14)12-5-11-8/h5-6H,3-4H2,1-2H3,(H2,10,11,12,14)
InChIKeySKRWVSQEWGHWCW-UHFFFAOYSA-N
XLogP1.14
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methylbutylamino)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-methylbutylamino)-5-nitro-1H-pyrimidin-6-one (CID 135709649) is 4-(3-methylbutylamino)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-methylbutylamino)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-methylbutylamino)-5-nitro-1H-pyrimidin-6-one is CC(C)CCNc1nc[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-methylbutylamino)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is SKRWVSQEWGHWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-6(2)3-4-10-8-7(13(15)16)9(14)12-5-11-8/h5-6H,3-4H2,1-2H3,(H2,10,11,12,14).
What are the key properties of 4-(3-methylbutylamino)-5-nitro-1H-pyrimidin-6-one?
4-(3-methylbutylamino)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 226.24 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylamino)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135709649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).