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

C9H10ClF3N2O2 — CID 114585224

IUPAC6-chloro-5-methoxy-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C9H10ClF3N2O2/c1-17-6-7(10)14-5-15(8(6)16)4-2-3-9(11,12)13/h5H,2-4H2,1H3
InChIKeyGICQGHXETJBMHT-UHFFFAOYSA-N
MW270.64 g/mol
LogP2.25
Rot. Bonds4

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

6-chloro-5-methoxy-3-(4,4,4-trifluorobutyl)pyrimidin-4-one (PubChem CID 114585224) has the molecular formula C9H10ClF3N2O2 and a molecular weight of 270.64 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-(4,4,4-trifluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
PubChem CID114585224
Molecular FormulaC9H10ClF3N2O2
Molecular Weight270.64 g/mol
Exact Mass270.04
IUPAC Name6-chloro-5-methoxy-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C9H10ClF3N2O2/c1-17-6-7(10)14-5-15(8(6)16)4-2-3-9(11,12)13/h5H,2-4H2,1H3
InChIKeyGICQGHXETJBMHT-UHFFFAOYSA-N
XLogP2.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.64
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Chloro-5-methoxy-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705734
6-Chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114585128
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-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
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
6-Chloro-5-methoxy-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114585497
6-Chloro-5-methoxy-3-(3-methoxy-3-methylbutyl)pyrimidin-4-one
CID 103036368

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-(4,4,4-trifluorobutyl)pyrimidin-4-one (CID 114585224) is 6-chloro-5-methoxy-3-(4,4,4-trifluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-(4,4,4-trifluorobutyl)pyrimidin-4-one is COc1c(Cl)ncn(CCCC(F)(F)F)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The InChIKey is GICQGHXETJBMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O2/c1-17-6-7(10)14-5-15(8(6)16)4-2-3-9(11,12)13/h5H,2-4H2,1H3.
What are the key properties of 6-chloro-5-methoxy-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
6-chloro-5-methoxy-3-(4,4,4-trifluorobutyl)pyrimidin-4-one has a molecular weight of 270.64 g/mol, XLogP of 2.25, 4 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-(4,4,4-trifluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 114585224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).