2-[3-(3-chloropropyl)-5-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]-3,3,3-trifluoropropanamide

C12H15ClF3N3O3 — CID 89193163

IUPAC2-[3-(3-chloropropyl)-5-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]-3,3,3-trifluoropropanamide
SMILESCCc1c(C(C(N)=O)C(F)(F)F)[nH]c(=O)n(CCCCl)c1=O
InChIInChI=1S/C12H15ClF3N3O3/c1-2-6-8(7(9(17)20)12(14,15)16)18-11(22)19(10(6)21)5-3-4-13/h7H,2-5H2,1H3,(H2,17,20)(H,18,22)
InChIKeyCZQOLXRTBIVQFD-UHFFFAOYSA-N
MW341.72 g/mol
LogP0.86
Rot. Bonds6

About 2-[3-(3-chloropropyl)-5-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]-3,3,3-trifluoropropanamide

2-[3-(3-chloropropyl)-5-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]-3,3,3-trifluoropropanamide (PubChem CID 89193163) has the molecular formula C12H15ClF3N3O3 and a molecular weight of 341.72 g/mol. Its IUPAC name is 2-[3-(3-chloropropyl)-5-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound Name2-[3-(3-chloropropyl)-5-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]-3,3,3-trifluoropropanamide
PubChem CID89193163
Molecular FormulaC12H15ClF3N3O3
Molecular Weight341.72 g/mol
Exact Mass341.08
IUPAC Name2-[3-(3-chloropropyl)-5-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]-3,3,3-trifluoropropanamide
SMILESCCc1c(C(C(N)=O)C(F)(F)F)[nH]c(=O)n(CCCCl)c1=O
InChIInChI=1S/C12H15ClF3N3O3/c1-2-6-8(7(9(17)20)12(14,15)16)18-11(22)19(10(6)21)5-3-4-13/h7H,2-5H2,1H3,(H2,17,20)(H,18,22)
InChIKeyCZQOLXRTBIVQFD-UHFFFAOYSA-N
XLogP0.86
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.72
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[3-(3-chloropropyl)-5-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of 2-[3-(3-chloropropyl)-5-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]-3,3,3-trifluoropropanamide (CID 89193163) is 2-[3-(3-chloropropyl)-5-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for 2-[3-(3-chloropropyl)-5-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for 2-[3-(3-chloropropyl)-5-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]-3,3,3-trifluoropropanamide is CCc1c(C(C(N)=O)C(F)(F)F)[nH]c(=O)n(CCCCl)c1=O.
What is the InChIKey of 2-[3-(3-chloropropyl)-5-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]-3,3,3-trifluoropropanamide?
The InChIKey is CZQOLXRTBIVQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O3/c1-2-6-8(7(9(17)20)12(14,15)16)18-11(22)19(10(6)21)5-3-4-13/h7H,2-5H2,1H3,(H2,17,20)(H,18,22).
What are the key properties of 2-[3-(3-chloropropyl)-5-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]-3,3,3-trifluoropropanamide?
2-[3-(3-chloropropyl)-5-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]-3,3,3-trifluoropropanamide has a molecular weight of 341.72 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloropropyl)-5-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 89193163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).