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

C27H32N4O3 — CID 58606723

IUPAC[(2S)-1-[[2-[4-(dimethylamino)-2-methylphenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCc1nc(-c2ccc(N(C)C)cc2C)n(C)c(=O)c1NC1c2ccccc2C[C@@H]1OC(C)=O
InChIInChI=1S/C27H32N4O3/c1-7-22-25(29-24-21-11-9-8-10-18(21)15-23(24)34-17(3)32)27(33)31(6)26(28-22)20-13-12-19(30(4)5)14-16(20)2/h8-14,23-24,29H,7,15H2,1-6H3/t23-,24?/m0/s1
InChIKeyIUSJGEMXJAXVRA-UXMRNZNESA-N
MW460.58 g/mol
LogP4.03
Rot. Bonds6

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

[(2S)-1-[[2-[4-(dimethylamino)-2-methylphenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 58606723) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is [(2S)-1-[[2-[4-(dimethylamino)-2-methylphenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[[2-[4-(dimethylamino)-2-methylphenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID58606723
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name[(2S)-1-[[2-[4-(dimethylamino)-2-methylphenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCc1nc(-c2ccc(N(C)C)cc2C)n(C)c(=O)c1NC1c2ccccc2C[C@@H]1OC(C)=O
InChIInChI=1S/C27H32N4O3/c1-7-22-25(29-24-21-11-9-8-10-18(21)15-23(24)34-17(3)32)27(33)31(6)26(28-22)20-13-12-19(30(4)5)14-16(20)2/h8-14,23-24,29H,7,15H2,1-6H3/t23-,24?/m0/s1
InChIKeyIUSJGEMXJAXVRA-UXMRNZNESA-N
XLogP4.03
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[4-(dimethylamino)-2-methylphenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [(2S)-1-[[2-[4-(dimethylamino)-2-methylphenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 58606723) is [(2S)-1-[[2-[4-(dimethylamino)-2-methylphenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[[2-[4-(dimethylamino)-2-methylphenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [(2S)-1-[[2-[4-(dimethylamino)-2-methylphenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CCc1nc(-c2ccc(N(C)C)cc2C)n(C)c(=O)c1NC1c2ccccc2C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S)-1-[[2-[4-(dimethylamino)-2-methylphenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is IUSJGEMXJAXVRA-UXMRNZNESA-N. The full InChI is InChI=1S/C27H32N4O3/c1-7-22-25(29-24-21-11-9-8-10-18(21)15-23(24)34-17(3)32)27(33)31(6)26(28-22)20-13-12-19(30(4)5)14-16(20)2/h8-14,23-24,29H,7,15H2,1-6H3/t23-,24?/m0/s1.
What are the key properties of [(2S)-1-[[2-[4-(dimethylamino)-2-methylphenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[(2S)-1-[[2-[4-(dimethylamino)-2-methylphenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 460.58 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[2-[4-(dimethylamino)-2-methylphenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 58606723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).