[(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C25H25Cl2N3O3 — CID 10288947

IUPAC[(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCc1nc(-c2ccc(Cl)cc2Cl)n(CC)c(=O)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O
InChIInChI=1S/C25H25Cl2N3O3/c1-4-20-23(29-22-17-9-7-6-8-15(17)12-21(22)33-14(3)31)25(32)30(5-2)24(28-20)18-11-10-16(26)13-19(18)27/h6-11,13,21-22,29H,4-5,12H2,1-3H3/t21-,22+/m0/s1
InChIKeyKPDUENAPRQEFGC-FCHUYYIVSA-N
MW486.40 g/mol
LogP5.44
Rot. Bonds6

About [(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 10288947) has the molecular formula C25H25Cl2N3O3 and a molecular weight of 486.40 g/mol. Its IUPAC name is [(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID10288947
Molecular FormulaC25H25Cl2N3O3
Molecular Weight486.40 g/mol
Exact Mass485.13
IUPAC Name[(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCc1nc(-c2ccc(Cl)cc2Cl)n(CC)c(=O)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O
InChIInChI=1S/C25H25Cl2N3O3/c1-4-20-23(29-22-17-9-7-6-8-15(17)12-21(22)33-14(3)31)25(32)30(5-2)24(28-20)18-11-10-16(26)13-19(18)27/h6-11,13,21-22,29H,4-5,12H2,1-3H3/t21-,22+/m0/s1
InChIKeyKPDUENAPRQEFGC-FCHUYYIVSA-N
XLogP5.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 10288947) is [(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CCc1nc(-c2ccc(Cl)cc2Cl)n(CC)c(=O)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is KPDUENAPRQEFGC-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3/c1-4-20-23(29-22-17-9-7-6-8-15(17)12-21(22)33-14(3)31)25(32)30(5-2)24(28-20)18-11-10-16(26)13-19(18)27/h6-11,13,21-22,29H,4-5,12H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of [(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 486.40 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1,4-diethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 10288947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).