methyl 6-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]hexanoate

C19H21N3O3 — CID 25123737

IUPACmethyl 6-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1ncnc2oc(-c3ccccc3)cc12
InChIInChI=1S/C19H21N3O3/c1-24-17(23)10-6-3-7-11-20-18-15-12-16(14-8-4-2-5-9-14)25-19(15)22-13-21-18/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,20,21,22)
InChIKeyACKUCGHGNMQFJO-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.04
Rot. Bonds8

About methyl 6-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]hexanoate

methyl 6-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]hexanoate (PubChem CID 25123737) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 6-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]hexanoate
PubChem CID25123737
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Namemethyl 6-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1ncnc2oc(-c3ccccc3)cc12
InChIInChI=1S/C19H21N3O3/c1-24-17(23)10-6-3-7-11-20-18-15-12-16(14-8-4-2-5-9-14)25-19(15)22-13-21-18/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,20,21,22)
InChIKeyACKUCGHGNMQFJO-UHFFFAOYSA-N
XLogP4.04
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 6-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]hexanoate?
The IUPAC name of methyl 6-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]hexanoate (CID 25123737) is methyl 6-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]hexanoate?
The canonical SMILES for methyl 6-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]hexanoate is COC(=O)CCCCCNc1ncnc2oc(-c3ccccc3)cc12.
What is the InChIKey of methyl 6-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]hexanoate?
The InChIKey is ACKUCGHGNMQFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-24-17(23)10-6-3-7-11-20-18-15-12-16(14-8-4-2-5-9-14)25-19(15)22-13-21-18/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,20,21,22).
What are the key properties of methyl 6-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]hexanoate?
methyl 6-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]hexanoate has a molecular weight of 339.39 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]hexanoate is sourced from PubChem (CID 25123737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).