1-[[3-chloro-4-(2,4-dimethylphenoxy)phenyl]methyl]-3-(difluoromethyl)pyrimidine-2,4-dione

C20H17ClF2N2O3 — CID 167252096

IUPAC1-[[3-chloro-4-(2,4-dimethylphenoxy)phenyl]methyl]-3-(difluoromethyl)pyrimidine-2,4-dione
SMILESCc1ccc(Oc2ccc(Cn3ccc(=O)n(C(F)F)c3=O)cc2Cl)c(C)c1
InChIInChI=1S/C20H17ClF2N2O3/c1-12-3-5-16(13(2)9-12)28-17-6-4-14(10-15(17)21)11-24-8-7-18(26)25(19(22)23)20(24)27/h3-10,19H,11H2,1-2H3
InChIKeyIKHOWEAMRPXBNV-UHFFFAOYSA-N
MW406.82 g/mol
LogP4.52
Rot. Bonds5

About 1-[[3-chloro-4-(2,4-dimethylphenoxy)phenyl]methyl]-3-(difluoromethyl)pyrimidine-2,4-dione

1-[[3-chloro-4-(2,4-dimethylphenoxy)phenyl]methyl]-3-(difluoromethyl)pyrimidine-2,4-dione (PubChem CID 167252096) has the molecular formula C20H17ClF2N2O3 and a molecular weight of 406.82 g/mol. Its IUPAC name is 1-[[3-chloro-4-(2,4-dimethylphenoxy)phenyl]methyl]-3-(difluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[3-chloro-4-(2,4-dimethylphenoxy)phenyl]methyl]-3-(difluoromethyl)pyrimidine-2,4-dione
PubChem CID167252096
Molecular FormulaC20H17ClF2N2O3
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name1-[[3-chloro-4-(2,4-dimethylphenoxy)phenyl]methyl]-3-(difluoromethyl)pyrimidine-2,4-dione
SMILESCc1ccc(Oc2ccc(Cn3ccc(=O)n(C(F)F)c3=O)cc2Cl)c(C)c1
InChIInChI=1S/C20H17ClF2N2O3/c1-12-3-5-16(13(2)9-12)28-17-6-4-14(10-15(17)21)11-24-8-7-18(26)25(19(22)23)20(24)27/h3-10,19H,11H2,1-2H3
InChIKeyIKHOWEAMRPXBNV-UHFFFAOYSA-N
XLogP4.52
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(2,4-dimethylphenoxy)phenyl]methyl]-3-(difluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[[3-chloro-4-(2,4-dimethylphenoxy)phenyl]methyl]-3-(difluoromethyl)pyrimidine-2,4-dione (CID 167252096) is 1-[[3-chloro-4-(2,4-dimethylphenoxy)phenyl]methyl]-3-(difluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[3-chloro-4-(2,4-dimethylphenoxy)phenyl]methyl]-3-(difluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[[3-chloro-4-(2,4-dimethylphenoxy)phenyl]methyl]-3-(difluoromethyl)pyrimidine-2,4-dione is Cc1ccc(Oc2ccc(Cn3ccc(=O)n(C(F)F)c3=O)cc2Cl)c(C)c1.
What is the InChIKey of 1-[[3-chloro-4-(2,4-dimethylphenoxy)phenyl]methyl]-3-(difluoromethyl)pyrimidine-2,4-dione?
The InChIKey is IKHOWEAMRPXBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O3/c1-12-3-5-16(13(2)9-12)28-17-6-4-14(10-15(17)21)11-24-8-7-18(26)25(19(22)23)20(24)27/h3-10,19H,11H2,1-2H3.
What are the key properties of 1-[[3-chloro-4-(2,4-dimethylphenoxy)phenyl]methyl]-3-(difluoromethyl)pyrimidine-2,4-dione?
1-[[3-chloro-4-(2,4-dimethylphenoxy)phenyl]methyl]-3-(difluoromethyl)pyrimidine-2,4-dione has a molecular weight of 406.82 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(2,4-dimethylphenoxy)phenyl]methyl]-3-(difluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 167252096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).