3-butan-2-yl-6-methyl-5-nitro-1H-pyrimidine-2,4-dione

C9H13N3O4 — CID 15571332

IUPAC3-butan-2-yl-6-methyl-5-nitro-1H-pyrimidine-2,4-dione
SMILESCCC(C)n1c(=O)[nH]c(C)c([N+](=O)[O-])c1=O
InChIInChI=1S/C9H13N3O4/c1-4-5(2)11-8(13)7(12(15)16)6(3)10-9(11)14/h5H,4H2,1-3H3,(H,10,14)
InChIKeyOKMSPBIDVOBSFE-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.72
Rot. Bonds3

About 3-butan-2-yl-6-methyl-5-nitro-1H-pyrimidine-2,4-dione

3-butan-2-yl-6-methyl-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 15571332) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-butan-2-yl-6-methyl-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-butan-2-yl-6-methyl-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID15571332
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name3-butan-2-yl-6-methyl-5-nitro-1H-pyrimidine-2,4-dione
SMILESCCC(C)n1c(=O)[nH]c(C)c([N+](=O)[O-])c1=O
InChIInChI=1S/C9H13N3O4/c1-4-5(2)11-8(13)7(12(15)16)6(3)10-9(11)14/h5H,4H2,1-3H3,(H,10,14)
InChIKeyOKMSPBIDVOBSFE-UHFFFAOYSA-N
XLogP0.72
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.72
H-Bond Donors ≤ 51
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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Related Compounds

5-Nitro-1,3,6-trimethyluracil
CID 750369
1,3-Diethyl-6-methyl-5-nitrouracil
CID 4280150
3,6-Dimethyl-5-nitropyrimidine-2,4(1H,3H)-dione
CID 10035315
1,6-Dimethyl-5-nitrouracil
CID 13613066
1-Butyl-5-nitropyrimidine-2,4-dione
CID 63810648
5-Nitro-3-piperidinomethyl-6-methyluracil
CID 129869823
6-Chloro-5-nitro-1-propyl-pyrimidine-2,4-dione
CID 49770538
6-methyl-5-nitro-3-propan-2-yl-1H-pyrimidine-2,4-dione
CID 13740565
6-Amino-1-ethyl-5-nitropyrimidine-2,4-dione
CID 4072565
6-methyl-5-nitro-1,3-dipropyl-1H-pyrimidine-2,4-dione
CID 10037989
6-Methyl-5-nitro-3-propyl-1,3-dihydropyrimidine-2,4-dione
CID 10262622
1-(3-Methoxypropyl)-3,6-dimethyl-5-nitropyrimidine-2,4-dione
CID 11536200

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-methyl-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-butan-2-yl-6-methyl-5-nitro-1H-pyrimidine-2,4-dione (CID 15571332) is 3-butan-2-yl-6-methyl-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-butan-2-yl-6-methyl-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-butan-2-yl-6-methyl-5-nitro-1H-pyrimidine-2,4-dione is CCC(C)n1c(=O)[nH]c(C)c([N+](=O)[O-])c1=O.
What is the InChIKey of 3-butan-2-yl-6-methyl-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is OKMSPBIDVOBSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-4-5(2)11-8(13)7(12(15)16)6(3)10-9(11)14/h5H,4H2,1-3H3,(H,10,14).
What are the key properties of 3-butan-2-yl-6-methyl-5-nitro-1H-pyrimidine-2,4-dione?
3-butan-2-yl-6-methyl-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 227.22 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-methyl-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 15571332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).