1-(cyclopropylmethyl)-6-methyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione

C13H19N3O4 — CID 87725953

IUPAC1-(cyclopropylmethyl)-6-methyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione
SMILESCc1c([N+](=O)[O-])c(=O)n(CC(C)C)c(=O)n1CC1CC1
InChIInChI=1S/C13H19N3O4/c1-8(2)6-15-12(17)11(16(19)20)9(3)14(13(15)18)7-10-4-5-10/h8,10H,4-7H2,1-3H3
InChIKeySCBQQPJTVYAOFC-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.29
Rot. Bonds5

About 1-(cyclopropylmethyl)-6-methyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione

1-(cyclopropylmethyl)-6-methyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione (PubChem CID 87725953) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-6-methyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-6-methyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione
PubChem CID87725953
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-(cyclopropylmethyl)-6-methyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione
SMILESCc1c([N+](=O)[O-])c(=O)n(CC(C)C)c(=O)n1CC1CC1
InChIInChI=1S/C13H19N3O4/c1-8(2)6-15-12(17)11(16(19)20)9(3)14(13(15)18)7-10-4-5-10/h8,10H,4-7H2,1-3H3
InChIKeySCBQQPJTVYAOFC-UHFFFAOYSA-N
XLogP1.29
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.29
H-Bond Donors ≤ 50
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 1-(cyclopropylmethyl)-6-methyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-(cyclopropylmethyl)-6-methyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione (CID 87725953) is 1-(cyclopropylmethyl)-6-methyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-6-methyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-6-methyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione is Cc1c([N+](=O)[O-])c(=O)n(CC(C)C)c(=O)n1CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-6-methyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione?
The InChIKey is SCBQQPJTVYAOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(2)6-15-12(17)11(16(19)20)9(3)14(13(15)18)7-10-4-5-10/h8,10H,4-7H2,1-3H3.
What are the key properties of 1-(cyclopropylmethyl)-6-methyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione?
1-(cyclopropylmethyl)-6-methyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione has a molecular weight of 281.31 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-6-methyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87725953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).