6-chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one

C8H8ClF3N2O2 — CID 114585128

IUPAC6-chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCC(F)(F)F)c1=O
InChIInChI=1S/C8H8ClF3N2O2/c1-16-5-6(9)13-4-14(7(5)15)3-2-8(10,11)12/h4H,2-3H2,1H3
InChIKeyXCCYEUAPRJJCSM-UHFFFAOYSA-N
MW256.61 g/mol
LogP1.86
Rot. Bonds3

About 6-chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one

6-chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one (PubChem CID 114585128) has the molecular formula C8H8ClF3N2O2 and a molecular weight of 256.61 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
PubChem CID114585128
Molecular FormulaC8H8ClF3N2O2
Molecular Weight256.61 g/mol
Exact Mass256.02
IUPAC Name6-chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCC(F)(F)F)c1=O
InChIInChI=1S/C8H8ClF3N2O2/c1-16-5-6(9)13-4-14(7(5)15)3-2-8(10,11)12/h4H,2-3H2,1H3
InChIKeyXCCYEUAPRJJCSM-UHFFFAOYSA-N
XLogP1.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.61
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Propan-2-yl-5-(trifluoromethoxy)pyrimidin-4-one
CID 171756469
6-Chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705734
6-Chloro-5-methoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114585140
6-Chloro-5-methoxy-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114585152
6-Chloro-5-methoxy-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114585224
6-Chloro-3-(difluoromethyl)-5-methoxypyrimidin-4-one
CID 114585262
6-Chloro-3-(2,2-difluoroethyl)-5-methoxypyrimidin-4-one
CID 114585282
6-Chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114585310
6-Chloro-3-(2-fluoroethyl)-5-methoxypyrimidin-4-one
CID 114585376
2-(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 114585386
6-Chloro-3-(3-fluoropropyl)-5-methoxypyrimidin-4-one
CID 114585453
6-Chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114585481

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one (CID 114585128) is 6-chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one is COc1c(Cl)ncn(CCC(F)(F)F)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The InChIKey is XCCYEUAPRJJCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2O2/c1-16-5-6(9)13-4-14(7(5)15)3-2-8(10,11)12/h4H,2-3H2,1H3.
What are the key properties of 6-chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
6-chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one has a molecular weight of 256.61 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one is sourced from PubChem (CID 114585128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).