1-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-methyl-2,6-dioxopyrimidine-4-carbonitrile

C19H13ClFN3O3 — CID 57222021

IUPAC1-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-methyl-2,6-dioxopyrimidine-4-carbonitrile
SMILESCn1c(C#N)cc(=O)n(-c2ccc(OCc3ccc(Cl)cc3)cc2F)c1=O
InChIInChI=1S/C19H13ClFN3O3/c1-23-14(10-22)8-18(25)24(19(23)26)17-7-6-15(9-16(17)21)27-11-12-2-4-13(20)5-3-12/h2-9H,11H2,1H3
InChIKeyCYZKRZDWTQCMGD-UHFFFAOYSA-N
MW385.78 g/mol
LogP2.78
Rot. Bonds4

About 1-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-methyl-2,6-dioxopyrimidine-4-carbonitrile

1-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-methyl-2,6-dioxopyrimidine-4-carbonitrile (PubChem CID 57222021) has the molecular formula C19H13ClFN3O3 and a molecular weight of 385.78 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-methyl-2,6-dioxopyrimidine-4-carbonitrile.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-methyl-2,6-dioxopyrimidine-4-carbonitrile
PubChem CID57222021
Molecular FormulaC19H13ClFN3O3
Molecular Weight385.78 g/mol
Exact Mass385.06
IUPAC Name1-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-methyl-2,6-dioxopyrimidine-4-carbonitrile
SMILESCn1c(C#N)cc(=O)n(-c2ccc(OCc3ccc(Cl)cc3)cc2F)c1=O
InChIInChI=1S/C19H13ClFN3O3/c1-23-14(10-22)8-18(25)24(19(23)26)17-7-6-15(9-16(17)21)27-11-12-2-4-13(20)5-3-12/h2-9H,11H2,1H3
InChIKeyCYZKRZDWTQCMGD-UHFFFAOYSA-N
XLogP2.78
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 23377289
3-[4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 11145178
2-chloro-4-[(4-chlorophenyl)methoxy]benzonitrile
CID 65126447
2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 134110322
2-chloro-4-[(3,4-difluorophenyl)methoxy]benzonitrile
CID 102674498
4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile
CID 91863386
1-[4-[(4-chloro-3-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 82727211
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile
CID 19110350
5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107880004
4-[(4-chlorophenyl)methoxy]benzene-1,2-diol
CID 139941742
4-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole
CID 146433212
2-[2-amino-5-[(4-chlorophenyl)methoxy]phenyl]acetonitrile
CID 102624960

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-methyl-2,6-dioxopyrimidine-4-carbonitrile?
The IUPAC name of 1-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-methyl-2,6-dioxopyrimidine-4-carbonitrile (CID 57222021) is 1-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-methyl-2,6-dioxopyrimidine-4-carbonitrile.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-methyl-2,6-dioxopyrimidine-4-carbonitrile?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-methyl-2,6-dioxopyrimidine-4-carbonitrile is Cn1c(C#N)cc(=O)n(-c2ccc(OCc3ccc(Cl)cc3)cc2F)c1=O.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-methyl-2,6-dioxopyrimidine-4-carbonitrile?
The InChIKey is CYZKRZDWTQCMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O3/c1-23-14(10-22)8-18(25)24(19(23)26)17-7-6-15(9-16(17)21)27-11-12-2-4-13(20)5-3-12/h2-9H,11H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-methyl-2,6-dioxopyrimidine-4-carbonitrile?
1-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-methyl-2,6-dioxopyrimidine-4-carbonitrile has a molecular weight of 385.78 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-methyl-2,6-dioxopyrimidine-4-carbonitrile is sourced from PubChem (CID 57222021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).