5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidine-2-carbonitrile

C15H12ClF2N3O2 — CID 69367600

IUPAC5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidine-2-carbonitrile
SMILESCC(C)n1c(C#N)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C15H12ClF2N3O2/c1-8(2)21-12(6-19)20-14(13(16)15(21)22)23-7-9-3-4-10(17)5-11(9)18/h3-5,8H,7H2,1-2H3
InChIKeySMGIKSXVFJWBNM-UHFFFAOYSA-N
MW339.73 g/mol
LogP3.21
Rot. Bonds4

About 5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidine-2-carbonitrile

5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidine-2-carbonitrile (PubChem CID 69367600) has the molecular formula C15H12ClF2N3O2 and a molecular weight of 339.73 g/mol. Its IUPAC name is 5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidine-2-carbonitrile
PubChem CID69367600
Molecular FormulaC15H12ClF2N3O2
Molecular Weight339.73 g/mol
Exact Mass339.06
IUPAC Name5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidine-2-carbonitrile
SMILESCC(C)n1c(C#N)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C15H12ClF2N3O2/c1-8(2)21-12(6-19)20-14(13(16)15(21)22)23-7-9-3-4-10(17)5-11(9)18/h3-5,8H,7H2,1-2H3
InChIKeySMGIKSXVFJWBNM-UHFFFAOYSA-N
XLogP3.21
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11516001
4-[5-Chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide
CID 11531760
5-Chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one
CID 11589462
2-[5-Chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethylurea
CID 11596857
N-[2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide
CID 11625832
2-But-3-enyl-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11660680
2-[[5-Chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea
CID 11690187
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one
CID 21089325
5-Chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one
CID 21089326
3-Cyclohexyl-6-[(2,4-difluorophenyl)methoxy]-2,5-dimethylpyrimidin-4-one
CID 21089381
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one
CID 21089690
5-Chloro-6-[(4-fluorophenyl)methoxy]-3-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 21089836

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidine-2-carbonitrile?
The IUPAC name of 5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidine-2-carbonitrile (CID 69367600) is 5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidine-2-carbonitrile.
What is the SMILES notation for 5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidine-2-carbonitrile?
The canonical SMILES for 5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidine-2-carbonitrile is CC(C)n1c(C#N)nc(OCc2ccc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of 5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidine-2-carbonitrile?
The InChIKey is SMGIKSXVFJWBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N3O2/c1-8(2)21-12(6-19)20-14(13(16)15(21)22)23-7-9-3-4-10(17)5-11(9)18/h3-5,8H,7H2,1-2H3.
What are the key properties of 5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidine-2-carbonitrile?
5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidine-2-carbonitrile has a molecular weight of 339.73 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidine-2-carbonitrile is sourced from PubChem (CID 69367600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).