6-[5-(4-methoxyphenoxy)pyrimidin-2-yl]-2-(3-pyrrolidin-1-ylpropoxy)-7,8-dihydro-5H-1,6-naphthyridine

C26H31N5O3 — CID 68624740

IUPAC6-[5-(4-methoxyphenoxy)pyrimidin-2-yl]-2-(3-pyrrolidin-1-ylpropoxy)-7,8-dihydro-5H-1,6-naphthyridine
SMILESCOc1ccc(Oc2cnc(N3CCc4nc(OCCCN5CCCC5)ccc4C3)nc2)cc1
InChIInChI=1S/C26H31N5O3/c1-32-21-6-8-22(9-7-21)34-23-17-27-26(28-18-23)31-15-11-24-20(19-31)5-10-25(29-24)33-16-4-14-30-12-2-3-13-30/h5-10,17-18H,2-4,11-16,19H2,1H3
InChIKeyHZQHPPXCPLOUCN-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.10
Rot. Bonds9

About 6-[5-(4-methoxyphenoxy)pyrimidin-2-yl]-2-(3-pyrrolidin-1-ylpropoxy)-7,8-dihydro-5H-1,6-naphthyridine

6-[5-(4-methoxyphenoxy)pyrimidin-2-yl]-2-(3-pyrrolidin-1-ylpropoxy)-7,8-dihydro-5H-1,6-naphthyridine (PubChem CID 68624740) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 6-[5-(4-methoxyphenoxy)pyrimidin-2-yl]-2-(3-pyrrolidin-1-ylpropoxy)-7,8-dihydro-5H-1,6-naphthyridine.

Molecular Properties

Compound Name6-[5-(4-methoxyphenoxy)pyrimidin-2-yl]-2-(3-pyrrolidin-1-ylpropoxy)-7,8-dihydro-5H-1,6-naphthyridine
PubChem CID68624740
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name6-[5-(4-methoxyphenoxy)pyrimidin-2-yl]-2-(3-pyrrolidin-1-ylpropoxy)-7,8-dihydro-5H-1,6-naphthyridine
SMILESCOc1ccc(Oc2cnc(N3CCc4nc(OCCCN5CCCC5)ccc4C3)nc2)cc1
InChIInChI=1S/C26H31N5O3/c1-32-21-6-8-22(9-7-21)34-23-17-27-26(28-18-23)31-15-11-24-20(19-31)5-10-25(29-24)33-16-4-14-30-12-2-3-13-30/h5-10,17-18H,2-4,11-16,19H2,1H3
InChIKeyHZQHPPXCPLOUCN-UHFFFAOYSA-N
XLogP4.10
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-methoxyphenoxy)pyrimidin-2-yl]-2-(3-pyrrolidin-1-ylpropoxy)-7,8-dihydro-5H-1,6-naphthyridine?
The IUPAC name of 6-[5-(4-methoxyphenoxy)pyrimidin-2-yl]-2-(3-pyrrolidin-1-ylpropoxy)-7,8-dihydro-5H-1,6-naphthyridine (CID 68624740) is 6-[5-(4-methoxyphenoxy)pyrimidin-2-yl]-2-(3-pyrrolidin-1-ylpropoxy)-7,8-dihydro-5H-1,6-naphthyridine.
What is the SMILES notation for 6-[5-(4-methoxyphenoxy)pyrimidin-2-yl]-2-(3-pyrrolidin-1-ylpropoxy)-7,8-dihydro-5H-1,6-naphthyridine?
The canonical SMILES for 6-[5-(4-methoxyphenoxy)pyrimidin-2-yl]-2-(3-pyrrolidin-1-ylpropoxy)-7,8-dihydro-5H-1,6-naphthyridine is COc1ccc(Oc2cnc(N3CCc4nc(OCCCN5CCCC5)ccc4C3)nc2)cc1.
What is the InChIKey of 6-[5-(4-methoxyphenoxy)pyrimidin-2-yl]-2-(3-pyrrolidin-1-ylpropoxy)-7,8-dihydro-5H-1,6-naphthyridine?
The InChIKey is HZQHPPXCPLOUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-32-21-6-8-22(9-7-21)34-23-17-27-26(28-18-23)31-15-11-24-20(19-31)5-10-25(29-24)33-16-4-14-30-12-2-3-13-30/h5-10,17-18H,2-4,11-16,19H2,1H3.
What are the key properties of 6-[5-(4-methoxyphenoxy)pyrimidin-2-yl]-2-(3-pyrrolidin-1-ylpropoxy)-7,8-dihydro-5H-1,6-naphthyridine?
6-[5-(4-methoxyphenoxy)pyrimidin-2-yl]-2-(3-pyrrolidin-1-ylpropoxy)-7,8-dihydro-5H-1,6-naphthyridine has a molecular weight of 461.57 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-methoxyphenoxy)pyrimidin-2-yl]-2-(3-pyrrolidin-1-ylpropoxy)-7,8-dihydro-5H-1,6-naphthyridine is sourced from PubChem (CID 68624740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).