5-[(3-chloro-2-fluoropropoxy)methyl]-1H-pyrimidine-2,4-dione

C8H10ClFN2O3 — CID 3102992

IUPAC5-[(3-chloro-2-fluoropropoxy)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(COCC(F)CCl)c(=O)[nH]1
InChIInChI=1S/C8H10ClFN2O3/c9-1-6(10)4-15-3-5-2-11-8(14)12-7(5)13/h2,6H,1,3-4H2,(H2,11,12,13,14)
InChIKeyHSUPANKGPNOGHN-UHFFFAOYSA-N
MW236.63 g/mol
LogP0.16
Rot. Bonds5

About 5-[(3-chloro-2-fluoropropoxy)methyl]-1H-pyrimidine-2,4-dione

5-[(3-chloro-2-fluoropropoxy)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 3102992) has the molecular formula C8H10ClFN2O3 and a molecular weight of 236.63 g/mol. Its IUPAC name is 5-[(3-chloro-2-fluoropropoxy)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-chloro-2-fluoropropoxy)methyl]-1H-pyrimidine-2,4-dione
PubChem CID3102992
Molecular FormulaC8H10ClFN2O3
Molecular Weight236.63 g/mol
Exact Mass236.04
IUPAC Name5-[(3-chloro-2-fluoropropoxy)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(COCC(F)CCl)c(=O)[nH]1
InChIInChI=1S/C8H10ClFN2O3/c9-1-6(10)4-15-3-5-2-11-8(14)12-7(5)13/h2,6H,1,3-4H2,(H2,11,12,13,14)
InChIKeyHSUPANKGPNOGHN-UHFFFAOYSA-N
XLogP0.16
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.63
LogP ≤ 50.16
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-[(3-chloro-2-fluoropropoxy)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(3-chloro-2-fluoropropoxy)methyl]-1H-pyrimidine-2,4-dione (CID 3102992) is 5-[(3-chloro-2-fluoropropoxy)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3-chloro-2-fluoropropoxy)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(3-chloro-2-fluoropropoxy)methyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(COCC(F)CCl)c(=O)[nH]1.
What is the InChIKey of 5-[(3-chloro-2-fluoropropoxy)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is HSUPANKGPNOGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClFN2O3/c9-1-6(10)4-15-3-5-2-11-8(14)12-7(5)13/h2,6H,1,3-4H2,(H2,11,12,13,14).
What are the key properties of 5-[(3-chloro-2-fluoropropoxy)methyl]-1H-pyrimidine-2,4-dione?
5-[(3-chloro-2-fluoropropoxy)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 236.63 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-fluoropropoxy)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3102992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).