6-(butan-2-ylamino)-5-nitro-1H-pyrimidine-2,4-dione

C8H12N4O4 — CID 4006930

IUPAC6-(butan-2-ylamino)-5-nitro-1H-pyrimidine-2,4-dione
SMILESCCC(C)Nc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-3-4(2)9-6-5(12(15)16)7(13)11-8(14)10-6/h4H,3H2,1-2H3,(H3,9,10,11,13,14)
InChIKeyGASAWJWCZHYMFN-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.18
Rot. Bonds4

About 6-(butan-2-ylamino)-5-nitro-1H-pyrimidine-2,4-dione

6-(butan-2-ylamino)-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 4006930) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 6-(butan-2-ylamino)-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(butan-2-ylamino)-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID4006930
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name6-(butan-2-ylamino)-5-nitro-1H-pyrimidine-2,4-dione
SMILESCCC(C)Nc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-3-4(2)9-6-5(12(15)16)7(13)11-8(14)10-6/h4H,3H2,1-2H3,(H3,9,10,11,13,14)
InChIKeyGASAWJWCZHYMFN-UHFFFAOYSA-N
XLogP0.18
TPSA120.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.18
H-Bond Donors ≤ 53
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 6-(butan-2-ylamino)-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(butan-2-ylamino)-5-nitro-1H-pyrimidine-2,4-dione (CID 4006930) is 6-(butan-2-ylamino)-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(butan-2-ylamino)-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(butan-2-ylamino)-5-nitro-1H-pyrimidine-2,4-dione is CCC(C)Nc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 6-(butan-2-ylamino)-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is GASAWJWCZHYMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-3-4(2)9-6-5(12(15)16)7(13)11-8(14)10-6/h4H,3H2,1-2H3,(H3,9,10,11,13,14).
What are the key properties of 6-(butan-2-ylamino)-5-nitro-1H-pyrimidine-2,4-dione?
6-(butan-2-ylamino)-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 228.21 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butan-2-ylamino)-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 4006930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).