ethyl 4-(pyridin-3-ylmethylamino)quinazoline-2-carboxylate

C17H16N4O2 — CID 731982

IUPACethyl 4-(pyridin-3-ylmethylamino)quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(NCc2cccnc2)c2ccccc2n1
InChIInChI=1S/C17H16N4O2/c1-2-23-17(22)16-20-14-8-4-3-7-13(14)15(21-16)19-11-12-6-5-9-18-10-12/h3-10H,2,11H2,1H3,(H,19,20,21)
InChIKeyJBWMLZHDZRLPEX-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.81
Rot. Bonds5

About ethyl 4-(pyridin-3-ylmethylamino)quinazoline-2-carboxylate

ethyl 4-(pyridin-3-ylmethylamino)quinazoline-2-carboxylate (PubChem CID 731982) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is ethyl 4-(pyridin-3-ylmethylamino)quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(pyridin-3-ylmethylamino)quinazoline-2-carboxylate
PubChem CID731982
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Nameethyl 4-(pyridin-3-ylmethylamino)quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(NCc2cccnc2)c2ccccc2n1
InChIInChI=1S/C17H16N4O2/c1-2-23-17(22)16-20-14-8-4-3-7-13(14)15(21-16)19-11-12-6-5-9-18-10-12/h3-10H,2,11H2,1H3,(H,19,20,21)
InChIKeyJBWMLZHDZRLPEX-UHFFFAOYSA-N
XLogP2.81
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(pyridin-3-ylmethylamino)quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-(pyridin-3-ylmethylamino)quinazoline-2-carboxylate (CID 731982) is ethyl 4-(pyridin-3-ylmethylamino)quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-(pyridin-3-ylmethylamino)quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-(pyridin-3-ylmethylamino)quinazoline-2-carboxylate is CCOC(=O)c1nc(NCc2cccnc2)c2ccccc2n1.
What is the InChIKey of ethyl 4-(pyridin-3-ylmethylamino)quinazoline-2-carboxylate?
The InChIKey is JBWMLZHDZRLPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-2-23-17(22)16-20-14-8-4-3-7-13(14)15(21-16)19-11-12-6-5-9-18-10-12/h3-10H,2,11H2,1H3,(H,19,20,21).
What are the key properties of ethyl 4-(pyridin-3-ylmethylamino)quinazoline-2-carboxylate?
ethyl 4-(pyridin-3-ylmethylamino)quinazoline-2-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pyridin-3-ylmethylamino)quinazoline-2-carboxylate is sourced from PubChem (CID 731982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).