6-chloro-2-cyclopropyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one

C12H14ClF3N2O2 — CID 114584547

IUPAC6-chloro-2-cyclopropyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESO=c1cc(Cl)nc(C2CC2)n1CCCOCC(F)(F)F
InChIInChI=1S/C12H14ClF3N2O2/c13-9-6-10(19)18(11(17-9)8-2-3-8)4-1-5-20-7-12(14,15)16/h6,8H,1-5,7H2
InChIKeyJCCQTPOQYRACPE-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.74
Rot. Bonds6

About 6-chloro-2-cyclopropyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one

6-chloro-2-cyclopropyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (PubChem CID 114584547) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is 6-chloro-2-cyclopropyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-cyclopropyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
PubChem CID114584547
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Name6-chloro-2-cyclopropyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESO=c1cc(Cl)nc(C2CC2)n1CCCOCC(F)(F)F
InChIInChI=1S/C12H14ClF3N2O2/c13-9-6-10(19)18(11(17-9)8-2-3-8)4-1-5-20-7-12(14,15)16/h6,8H,1-5,7H2
InChIKeyJCCQTPOQYRACPE-UHFFFAOYSA-N
XLogP2.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-2-ethyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705732
6-Chloro-2-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705733
6-Chloro-2-cyclopropyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 113604553
6-Chloro-2-propan-2-yl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 113604603
6-Chloro-2-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 113604634
6-Chloro-2-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 113867398
6-Chloro-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114581643
6-Chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114582069
6-Chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114584208
6-Chloro-2-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114584477
6-Chloro-2-cyclopropyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114584528
6-Chloro-2-cyclopropyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114584538

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cyclopropyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-cyclopropyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (CID 114584547) is 6-chloro-2-cyclopropyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-cyclopropyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-cyclopropyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is O=c1cc(Cl)nc(C2CC2)n1CCCOCC(F)(F)F.
What is the InChIKey of 6-chloro-2-cyclopropyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The InChIKey is JCCQTPOQYRACPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c13-9-6-10(19)18(11(17-9)8-2-3-8)4-1-5-20-7-12(14,15)16/h6,8H,1-5,7H2.
What are the key properties of 6-chloro-2-cyclopropyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
6-chloro-2-cyclopropyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one has a molecular weight of 310.70 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclopropyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is sourced from PubChem (CID 114584547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).