1-(3-methoxypropyl)-3,6-dimethyl-5-nitropyrimidine-2,4-dione

C10H15N3O5 — CID 11536200

IUPAC1-(3-methoxypropyl)-3,6-dimethyl-5-nitropyrimidine-2,4-dione
SMILESCOCCCn1c(C)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C10H15N3O5/c1-7-8(13(16)17)9(14)11(2)10(15)12(7)5-4-6-18-3/h4-6H2,1-3H3
InChIKeyAWQRLZLSLCKYDV-UHFFFAOYSA-N
MW257.25 g/mol
LogP-0.20
Rot. Bonds5

About 1-(3-methoxypropyl)-3,6-dimethyl-5-nitropyrimidine-2,4-dione

1-(3-methoxypropyl)-3,6-dimethyl-5-nitropyrimidine-2,4-dione (PubChem CID 11536200) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3,6-dimethyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3,6-dimethyl-5-nitropyrimidine-2,4-dione
PubChem CID11536200
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name1-(3-methoxypropyl)-3,6-dimethyl-5-nitropyrimidine-2,4-dione
SMILESCOCCCn1c(C)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C10H15N3O5/c1-7-8(13(16)17)9(14)11(2)10(15)12(7)5-4-6-18-3/h4-6H2,1-3H3
InChIKeyAWQRLZLSLCKYDV-UHFFFAOYSA-N
XLogP-0.20
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxypropyl)-3,6-dimethyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-(3-methoxypropyl)-3,6-dimethyl-5-nitropyrimidine-2,4-dione (CID 11536200) is 1-(3-methoxypropyl)-3,6-dimethyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-methoxypropyl)-3,6-dimethyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-(3-methoxypropyl)-3,6-dimethyl-5-nitropyrimidine-2,4-dione is COCCCn1c(C)c([N+](=O)[O-])c(=O)n(C)c1=O.
What is the InChIKey of 1-(3-methoxypropyl)-3,6-dimethyl-5-nitropyrimidine-2,4-dione?
The InChIKey is AWQRLZLSLCKYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5/c1-7-8(13(16)17)9(14)11(2)10(15)12(7)5-4-6-18-3/h4-6H2,1-3H3.
What are the key properties of 1-(3-methoxypropyl)-3,6-dimethyl-5-nitropyrimidine-2,4-dione?
1-(3-methoxypropyl)-3,6-dimethyl-5-nitropyrimidine-2,4-dione has a molecular weight of 257.25 g/mol, XLogP of -0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3,6-dimethyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 11536200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).