[1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C25H23ClF3N3O3 — CID 21018425

IUPAC[1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCn1c(-c2ccc(C(F)(F)F)cc2Cl)nc(C)c(NC2c3ccccc3CC2OC(C)=O)c1=O
InChIInChI=1S/C25H23ClF3N3O3/c1-4-32-23(18-10-9-16(12-19(18)26)25(27,28)29)30-13(2)21(24(32)34)31-22-17-8-6-5-7-15(17)11-20(22)35-14(3)33/h5-10,12,20,22,31H,4,11H2,1-3H3
InChIKeyLVMANRQBSSFUGR-UHFFFAOYSA-N
MW505.92 g/mol
LogP5.55
Rot. Bonds5

About [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 21018425) has the molecular formula C25H23ClF3N3O3 and a molecular weight of 505.92 g/mol. Its IUPAC name is [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID21018425
Molecular FormulaC25H23ClF3N3O3
Molecular Weight505.92 g/mol
Exact Mass505.14
IUPAC Name[1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCn1c(-c2ccc(C(F)(F)F)cc2Cl)nc(C)c(NC2c3ccccc3CC2OC(C)=O)c1=O
InChIInChI=1S/C25H23ClF3N3O3/c1-4-32-23(18-10-9-16(12-19(18)26)25(27,28)29)30-13(2)21(24(32)34)31-22-17-8-6-5-7-15(17)11-20(22)35-14(3)33/h5-10,12,20,22,31H,4,11H2,1-3H3
InChIKeyLVMANRQBSSFUGR-UHFFFAOYSA-N
XLogP5.55
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.92
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 21018425) is [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CCn1c(-c2ccc(C(F)(F)F)cc2Cl)nc(C)c(NC2c3ccccc3CC2OC(C)=O)c1=O.
What is the InChIKey of [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is LVMANRQBSSFUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O3/c1-4-32-23(18-10-9-16(12-19(18)26)25(27,28)29)30-13(2)21(24(32)34)31-22-17-8-6-5-7-15(17)11-20(22)35-14(3)33/h5-10,12,20,22,31H,4,11H2,1-3H3.
What are the key properties of [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 505.92 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 21018425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).