5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione

C9H13ClFN3O2 — CID 13268

IUPAC5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1N(CCF)CCCl
InChIInChI=1S/C9H13ClFN3O2/c1-6-7(8(15)13-9(16)12-6)14(4-2-10)5-3-11/h2-5H2,1H3,(H2,12,13,15,16)
InChIKeyODACNRQBNVVGAI-UHFFFAOYSA-N
MW249.67 g/mol
LogP0.39
Rot. Bonds5

About 5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione

5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 13268) has the molecular formula C9H13ClFN3O2 and a molecular weight of 249.67 g/mol. Its IUPAC name is 5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID13268
Molecular FormulaC9H13ClFN3O2
Molecular Weight249.67 g/mol
Exact Mass249.07
IUPAC Name5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1N(CCF)CCCl
InChIInChI=1S/C9H13ClFN3O2/c1-6-7(8(15)13-9(16)12-6)14(4-2-10)5-3-11/h2-5H2,1H3,(H2,12,13,15,16)
InChIKeyODACNRQBNVVGAI-UHFFFAOYSA-N
XLogP0.39
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.67
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione (CID 13268) is 5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1N(CCF)CCCl.
What is the InChIKey of 5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is ODACNRQBNVVGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClFN3O2/c1-6-7(8(15)13-9(16)12-6)14(4-2-10)5-3-11/h2-5H2,1H3,(H2,12,13,15,16).
What are the key properties of 5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione?
5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 249.67 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloroethyl(2-fluoroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 13268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).