3-[2-(4-chlorophenyl)propan-2-yl]-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione

C21H18ClF3N2O2 — CID 129197952

IUPAC3-[2-(4-chlorophenyl)propan-2-yl]-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
SMILESCn1c(-c2ccc(C(F)(F)F)cc2)cc(=O)n(C(C)(C)c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C21H18ClF3N2O2/c1-20(2,14-8-10-16(22)11-9-14)27-18(28)12-17(26(3)19(27)29)13-4-6-15(7-5-13)21(23,24)25/h4-12H,1-3H3
InChIKeyBQHRGNMZQZSBQY-UHFFFAOYSA-N
MW422.83 g/mol
LogP4.67
Rot. Bonds3

About 3-[2-(4-chlorophenyl)propan-2-yl]-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione

3-[2-(4-chlorophenyl)propan-2-yl]-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (PubChem CID 129197952) has the molecular formula C21H18ClF3N2O2 and a molecular weight of 422.83 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)propan-2-yl]-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)propan-2-yl]-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
PubChem CID129197952
Molecular FormulaC21H18ClF3N2O2
Molecular Weight422.83 g/mol
Exact Mass422.10
IUPAC Name3-[2-(4-chlorophenyl)propan-2-yl]-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
SMILESCn1c(-c2ccc(C(F)(F)F)cc2)cc(=O)n(C(C)(C)c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C21H18ClF3N2O2/c1-20(2,14-8-10-16(22)11-9-14)27-18(28)12-17(26(3)19(27)29)13-4-6-15(7-5-13)21(23,24)25/h4-12H,1-3H3
InChIKeyBQHRGNMZQZSBQY-UHFFFAOYSA-N
XLogP4.67
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)propan-2-yl]-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-(4-chlorophenyl)propan-2-yl]-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (CID 129197952) is 3-[2-(4-chlorophenyl)propan-2-yl]-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)propan-2-yl]-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(4-chlorophenyl)propan-2-yl]-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is Cn1c(-c2ccc(C(F)(F)F)cc2)cc(=O)n(C(C)(C)c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 3-[2-(4-chlorophenyl)propan-2-yl]-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The InChIKey is BQHRGNMZQZSBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2/c1-20(2,14-8-10-16(22)11-9-14)27-18(28)12-17(26(3)19(27)29)13-4-6-15(7-5-13)21(23,24)25/h4-12H,1-3H3.
What are the key properties of 3-[2-(4-chlorophenyl)propan-2-yl]-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
3-[2-(4-chlorophenyl)propan-2-yl]-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione has a molecular weight of 422.83 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)propan-2-yl]-1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 129197952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).