1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)amino]-5-methoxypyrimidin-4-one

C23H23ClFN3O2 — CID 134290599

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)amino]-5-methoxypyrimidin-4-one
SMILESCCc1cc2c(cc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C23H23ClFN3O2/c1-3-15-10-16-5-4-6-17(16)11-20(15)26-23-27-22(29)21(30-2)13-28(23)12-14-7-8-19(25)18(24)9-14/h7-11,13H,3-6,12H2,1-2H3,(H,26,27,29)
InChIKeyRSOSLHCQFPXMBD-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.89
Rot. Bonds6

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)amino]-5-methoxypyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)amino]-5-methoxypyrimidin-4-one (PubChem CID 134290599) has the molecular formula C23H23ClFN3O2 and a molecular weight of 427.91 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)amino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)amino]-5-methoxypyrimidin-4-one
PubChem CID134290599
Molecular FormulaC23H23ClFN3O2
Molecular Weight427.91 g/mol
Exact Mass427.15
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)amino]-5-methoxypyrimidin-4-one
SMILESCCc1cc2c(cc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)c(Cl)c1)CCC2
InChIInChI=1S/C23H23ClFN3O2/c1-3-15-10-16-5-4-6-17(16)11-20(15)26-23-27-22(29)21(30-2)13-28(23)12-14-7-8-19(25)18(24)9-14/h7-11,13H,3-6,12H2,1-2H3,(H,26,27,29)
InChIKeyRSOSLHCQFPXMBD-UHFFFAOYSA-N
XLogP4.89
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)amino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)amino]-5-methoxypyrimidin-4-one (CID 134290599) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)amino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)amino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)amino]-5-methoxypyrimidin-4-one is CCc1cc2c(cc1Nc1nc(=O)c(OC)cn1Cc1ccc(F)c(Cl)c1)CCC2.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)amino]-5-methoxypyrimidin-4-one?
The InChIKey is RSOSLHCQFPXMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O2/c1-3-15-10-16-5-4-6-17(16)11-20(15)26-23-27-22(29)21(30-2)13-28(23)12-14-7-8-19(25)18(24)9-14/h7-11,13H,3-6,12H2,1-2H3,(H,26,27,29).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)amino]-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)amino]-5-methoxypyrimidin-4-one has a molecular weight of 427.91 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)amino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).