5,6-dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one

C7H5Cl2F3N2O — CID 114582912

IUPAC5,6-dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1CCC(F)(F)F
InChIInChI=1S/C7H5Cl2F3N2O/c8-4-5(9)13-3-14(6(4)15)2-1-7(10,11)12/h3H,1-2H2
InChIKeyMUHAGMWWCVRPOH-UHFFFAOYSA-N
MW261.03 g/mol
LogP2.50
Rot. Bonds2

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

5,6-dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one (PubChem CID 114582912) has the molecular formula C7H5Cl2F3N2O and a molecular weight of 261.03 g/mol. Its IUPAC name is 5,6-dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
PubChem CID114582912
Molecular FormulaC7H5Cl2F3N2O
Molecular Weight261.03 g/mol
Exact Mass259.97
IUPAC Name5,6-dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1CCC(F)(F)F
InChIInChI=1S/C7H5Cl2F3N2O/c8-4-5(9)13-3-14(6(4)15)2-1-7(10,11)12/h3H,1-2H2
InChIKeyMUHAGMWWCVRPOH-UHFFFAOYSA-N
XLogP2.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.03
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-dichloro-3-pent-3-ynylpyrimidin-4-one
CID 114583206
5,6-dichloro-3-(2-methoxyethyl)pyrimidin-4-one
CID 114583146
5,6-dichloro-3-(5-hydroxypentyl)pyrimidin-4-one
CID 114583119
5,6-dichloro-3-(2-pyridin-4-ylethyl)pyrimidin-4-one
CID 114583127
5,6-dichloro-3-(2-imidazol-1-ylethyl)pyrimidin-4-one
CID 114582975
5,6-dichloro-3-prop-2-ynylpyrimidin-4-one
CID 114583014
5,6-dichloro-3-[(1-methylimidazol-2-yl)methyl]pyrimidin-4-one
CID 114583074
3-(4,5-dichloro-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide
CID 114583185
5,6-dichloro-3-(2-thiophen-2-ylethyl)pyrimidin-4-one
CID 114583003
5,6-dichloro-3-(3-chloro-2-methylprop-2-enyl)pyrimidin-4-one
CID 106439753
5,6-dichloro-3-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-one
CID 102858179
7-bromo-3-(3,3,3-trifluoropropyl)quinazolin-4-one
CID 78961139

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one (CID 114582912) is 5,6-dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one is O=c1c(Cl)c(Cl)ncn1CCC(F)(F)F.
What is the InChIKey of 5,6-dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The InChIKey is MUHAGMWWCVRPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2F3N2O/c8-4-5(9)13-3-14(6(4)15)2-1-7(10,11)12/h3H,1-2H2.
What are the key properties of 5,6-dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one?
5,6-dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one has a molecular weight of 261.03 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one is sourced from PubChem (CID 114582912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).