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

C24H23Cl2N3O3 — CID 10310851

IUPAC[(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCn1c(-c2ccc(Cl)cc2Cl)nc(C)c(N[C@@H]2c3ccccc3C[C@@H]2OC(C)=O)c1=O
InChIInChI=1S/C24H23Cl2N3O3/c1-4-29-23(18-10-9-16(25)12-19(18)26)27-13(2)21(24(29)31)28-22-17-8-6-5-7-15(17)11-20(22)32-14(3)30/h5-10,12,20,22,28H,4,11H2,1-3H3/t20-,22+/m0/s1
InChIKeyRUJBQQVUTPPIMH-RBBKRZOGSA-N
MW472.37 g/mol
LogP5.19
Rot. Bonds5

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

[(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 10310851) has the molecular formula C24H23Cl2N3O3 and a molecular weight of 472.37 g/mol. Its IUPAC name is [(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1-ethyl-4-methyl-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-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID10310851
Molecular FormulaC24H23Cl2N3O3
Molecular Weight472.37 g/mol
Exact Mass471.11
IUPAC Name[(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCn1c(-c2ccc(Cl)cc2Cl)nc(C)c(N[C@@H]2c3ccccc3C[C@@H]2OC(C)=O)c1=O
InChIInChI=1S/C24H23Cl2N3O3/c1-4-29-23(18-10-9-16(25)12-19(18)26)27-13(2)21(24(29)31)28-22-17-8-6-5-7-15(17)11-20(22)32-14(3)30/h5-10,12,20,22,28H,4,11H2,1-3H3/t20-,22+/m0/s1
InChIKeyRUJBQQVUTPPIMH-RBBKRZOGSA-N
XLogP5.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1-ethyl-4-methyl-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-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 10310851) is [(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1-ethyl-4-methyl-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-ethyl-4-methyl-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-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CCn1c(-c2ccc(Cl)cc2Cl)nc(C)c(N[C@@H]2c3ccccc3C[C@@H]2OC(C)=O)c1=O.
What is the InChIKey of [(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is RUJBQQVUTPPIMH-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H23Cl2N3O3/c1-4-29-23(18-10-9-16(25)12-19(18)26)27-13(2)21(24(29)31)28-22-17-8-6-5-7-15(17)11-20(22)32-14(3)30/h5-10,12,20,22,28H,4,11H2,1-3H3/t20-,22+/m0/s1.
What are the key properties of [(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[(1R,2S)-1-[[2-(2,4-dichlorophenyl)-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 472.37 g/mol, XLogP of 5.19, 5 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-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 10310851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).