5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-yl-2-prop-2-enylpyrimidin-4-one

C17H17ClF2N2O2 — CID 69352965

IUPAC5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-yl-2-prop-2-enylpyrimidin-4-one
SMILESC=CCc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1C(C)C
InChIInChI=1S/C17H17ClF2N2O2/c1-4-5-14-21-16(15(18)17(23)22(14)10(2)3)24-9-11-6-7-12(19)8-13(11)20/h4,6-8,10H,1,5,9H2,2-3H3
InChIKeyPPHMOFHXGHZSRO-UHFFFAOYSA-N
MW354.78 g/mol
LogP4.06
Rot. Bonds6

About 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-yl-2-prop-2-enylpyrimidin-4-one

5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-yl-2-prop-2-enylpyrimidin-4-one (PubChem CID 69352965) has the molecular formula C17H17ClF2N2O2 and a molecular weight of 354.78 g/mol. Its IUPAC name is 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-yl-2-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-yl-2-prop-2-enylpyrimidin-4-one
PubChem CID69352965
Molecular FormulaC17H17ClF2N2O2
Molecular Weight354.78 g/mol
Exact Mass354.09
IUPAC Name5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-yl-2-prop-2-enylpyrimidin-4-one
SMILESC=CCc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1C(C)C
InChIInChI=1S/C17H17ClF2N2O2/c1-4-5-14-21-16(15(18)17(23)22(14)10(2)3)24-9-11-6-7-12(19)8-13(11)20/h4,6-8,10H,1,5,9H2,2-3H3
InChIKeyPPHMOFHXGHZSRO-UHFFFAOYSA-N
XLogP4.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.78
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-yl-2-prop-2-enylpyrimidin-4-one?
The IUPAC name of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-yl-2-prop-2-enylpyrimidin-4-one (CID 69352965) is 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-yl-2-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-yl-2-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-yl-2-prop-2-enylpyrimidin-4-one is C=CCc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1C(C)C.
What is the InChIKey of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-yl-2-prop-2-enylpyrimidin-4-one?
The InChIKey is PPHMOFHXGHZSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N2O2/c1-4-5-14-21-16(15(18)17(23)22(14)10(2)3)24-9-11-6-7-12(19)8-13(11)20/h4,6-8,10H,1,5,9H2,2-3H3.
What are the key properties of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-yl-2-prop-2-enylpyrimidin-4-one?
5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-yl-2-prop-2-enylpyrimidin-4-one has a molecular weight of 354.78 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-yl-2-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 69352965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).