tert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate

C23H25N3O3 — CID 159946396

IUPACtert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2cc(Oc3ccc4c(c3)C=CC4)ncn2)CC1
InChIInChI=1S/C23H25N3O3/c1-23(2,3)29-22(27)26-11-9-17(10-12-26)20-14-21(25-15-24-20)28-19-8-7-16-5-4-6-18(16)13-19/h4,6-9,11,13-15,17H,5,10,12H2,1-3H3
InChIKeyWLLSAWAXUVYYQU-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.08
Rot. Bonds3

About tert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 159946396) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID159946396
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nametert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2cc(Oc3ccc4c(c3)C=CC4)ncn2)CC1
InChIInChI=1S/C23H25N3O3/c1-23(2,3)29-22(27)26-11-9-17(10-12-26)20-14-21(25-15-24-20)28-19-8-7-16-5-4-6-18(16)13-19/h4,6-9,11,13-15,17H,5,10,12H2,1-3H3
InChIKeyWLLSAWAXUVYYQU-UHFFFAOYSA-N
XLogP5.08
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (CID 159946396) is tert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(c2cc(Oc3ccc4c(c3)C=CC4)ncn2)CC1.
What is the InChIKey of tert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WLLSAWAXUVYYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-23(2,3)29-22(27)26-11-9-17(10-12-26)20-14-21(25-15-24-20)28-19-8-7-16-5-4-6-18(16)13-19/h4,6-9,11,13-15,17H,5,10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 159946396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).