ethyl 4-[(3-amino-1,5-naphthyridin-4-yl)amino]butanoate

C14H18N4O2 — CID 57455388

IUPACethyl 4-[(3-amino-1,5-naphthyridin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1c(N)cnc2cccnc12
InChIInChI=1S/C14H18N4O2/c1-2-20-12(19)6-4-8-16-13-10(15)9-18-11-5-3-7-17-14(11)13/h3,5,7,9H,2,4,6,8,15H2,1H3,(H,16,18)
InChIKeyXQXDICZPBIPBPW-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.97
Rot. Bonds6

About ethyl 4-[(3-amino-1,5-naphthyridin-4-yl)amino]butanoate

ethyl 4-[(3-amino-1,5-naphthyridin-4-yl)amino]butanoate (PubChem CID 57455388) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 4-[(3-amino-1,5-naphthyridin-4-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-amino-1,5-naphthyridin-4-yl)amino]butanoate
PubChem CID57455388
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nameethyl 4-[(3-amino-1,5-naphthyridin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1c(N)cnc2cccnc12
InChIInChI=1S/C14H18N4O2/c1-2-20-12(19)6-4-8-16-13-10(15)9-18-11-5-3-7-17-14(11)13/h3,5,7,9H,2,4,6,8,15H2,1H3,(H,16,18)
InChIKeyXQXDICZPBIPBPW-UHFFFAOYSA-N
XLogP1.97
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
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 ethyl 4-[(3-amino-1,5-naphthyridin-4-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(3-amino-1,5-naphthyridin-4-yl)amino]butanoate (CID 57455388) is ethyl 4-[(3-amino-1,5-naphthyridin-4-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(3-amino-1,5-naphthyridin-4-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(3-amino-1,5-naphthyridin-4-yl)amino]butanoate is CCOC(=O)CCCNc1c(N)cnc2cccnc12.
What is the InChIKey of ethyl 4-[(3-amino-1,5-naphthyridin-4-yl)amino]butanoate?
The InChIKey is XQXDICZPBIPBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-2-20-12(19)6-4-8-16-13-10(15)9-18-11-5-3-7-17-14(11)13/h3,5,7,9H,2,4,6,8,15H2,1H3,(H,16,18).
What are the key properties of ethyl 4-[(3-amino-1,5-naphthyridin-4-yl)amino]butanoate?
ethyl 4-[(3-amino-1,5-naphthyridin-4-yl)amino]butanoate has a molecular weight of 274.32 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-amino-1,5-naphthyridin-4-yl)amino]butanoate is sourced from PubChem (CID 57455388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).