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

C8H12ClN3O2 — CID 118888029

IUPAC5-[[2-chloroethyl(methyl)amino]methyl]-1H-pyrimidine-2,4-dione
SMILESCN(CCCl)Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H12ClN3O2/c1-12(3-2-9)5-6-4-10-8(14)11-7(6)13/h4H,2-3,5H2,1H3,(H2,10,11,13,14)
InChIKeyFYYRJHIXBDBYIG-UHFFFAOYSA-N
MW217.66 g/mol
LogP-0.27
Rot. Bonds4

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

5-[[2-chloroethyl(methyl)amino]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 118888029) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 5-[[2-chloroethyl(methyl)amino]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-chloroethyl(methyl)amino]methyl]-1H-pyrimidine-2,4-dione
PubChem CID118888029
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name5-[[2-chloroethyl(methyl)amino]methyl]-1H-pyrimidine-2,4-dione
SMILESCN(CCCl)Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H12ClN3O2/c1-12(3-2-9)5-6-4-10-8(14)11-7(6)13/h4H,2-3,5H2,1H3,(H2,10,11,13,14)
InChIKeyFYYRJHIXBDBYIG-UHFFFAOYSA-N
XLogP-0.27
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 5-0.27
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(methyl)amino]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[2-chloroethyl(methyl)amino]methyl]-1H-pyrimidine-2,4-dione (CID 118888029) is 5-[[2-chloroethyl(methyl)amino]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[2-chloroethyl(methyl)amino]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[2-chloroethyl(methyl)amino]methyl]-1H-pyrimidine-2,4-dione is CN(CCCl)Cc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[[2-chloroethyl(methyl)amino]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is FYYRJHIXBDBYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-12(3-2-9)5-6-4-10-8(14)11-7(6)13/h4H,2-3,5H2,1H3,(H2,10,11,13,14).
What are the key properties of 5-[[2-chloroethyl(methyl)amino]methyl]-1H-pyrimidine-2,4-dione?
5-[[2-chloroethyl(methyl)amino]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 217.66 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloroethyl(methyl)amino]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 118888029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).