[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C25H27ClN4O3 — CID 10310770

IUPAC[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCC(=O)O[C@H]1Cc2ccccc2[C@H]1Nc1c(C)nc(-c2ccc(N(C)C)cc2Cl)n(C)c1=O
InChIInChI=1S/C25H27ClN4O3/c1-14-22(28-23-18-9-7-6-8-16(18)12-21(23)33-15(2)31)25(32)30(5)24(27-14)19-11-10-17(29(3)4)13-20(19)26/h6-11,13,21,23,28H,12H2,1-5H3/t21-,23+/m0/s1
InChIKeyDZBNJJGDGSCKCX-JTHBVZDNSA-N
MW466.97 g/mol
LogP4.12
Rot. Bonds5

About [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 10310770) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID10310770
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Name[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCC(=O)O[C@H]1Cc2ccccc2[C@H]1Nc1c(C)nc(-c2ccc(N(C)C)cc2Cl)n(C)c1=O
InChIInChI=1S/C25H27ClN4O3/c1-14-22(28-23-18-9-7-6-8-16(18)12-21(23)33-15(2)31)25(32)30(5)24(27-14)19-11-10-17(29(3)4)13-20(19)26/h6-11,13,21,23,28H,12H2,1-5H3/t21-,23+/m0/s1
InChIKeyDZBNJJGDGSCKCX-JTHBVZDNSA-N
XLogP4.12
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 10310770) is [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CC(=O)O[C@H]1Cc2ccccc2[C@H]1Nc1c(C)nc(-c2ccc(N(C)C)cc2Cl)n(C)c1=O.
What is the InChIKey of [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is DZBNJJGDGSCKCX-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-14-22(28-23-18-9-7-6-8-16(18)12-21(23)33-15(2)31)25(32)30(5)24(27-14)19-11-10-17(29(3)4)13-20(19)26/h6-11,13,21,23,28H,12H2,1-5H3/t21-,23+/m0/s1.
What are the key properties of [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 466.97 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 10310770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).