ethyl 6-chloro-4-(3-methylanilino)-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate

C29H24Cl3N5O4 — CID 158331021

IUPACethyl 6-chloro-4-(3-methylanilino)-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)nc2c1Cl.CCOC(=O)c1cnc2ccc(Cl)nc2c1Nc1cccc(C)c1
InChIInChI=1S/C18H16ClN3O2.C11H8Cl2N2O2/c1-3-24-18(23)13-10-20-14-7-8-15(19)22-17(14)16(13)21-12-6-4-5-11(2)9-12;1-2-17-11(16)6-5-14-7-3-4-8(12)15-10(7)9(6)13/h4-10H,3H2,1-2H3,(H,20,21);3-5H,2H2,1H3
InChIKeyGPZZMIJZBSGEKQ-UHFFFAOYSA-N
MW612.90 g/mol
LogP7.63
Rot. Bonds6

About ethyl 6-chloro-4-(3-methylanilino)-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate

ethyl 6-chloro-4-(3-methylanilino)-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate (PubChem CID 158331021) has the molecular formula C29H24Cl3N5O4 and a molecular weight of 612.90 g/mol. Its IUPAC name is ethyl 6-chloro-4-(3-methylanilino)-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-(3-methylanilino)-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate
PubChem CID158331021
Molecular FormulaC29H24Cl3N5O4
Molecular Weight612.90 g/mol
Exact Mass611.09
IUPAC Nameethyl 6-chloro-4-(3-methylanilino)-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)nc2c1Cl.CCOC(=O)c1cnc2ccc(Cl)nc2c1Nc1cccc(C)c1
InChIInChI=1S/C18H16ClN3O2.C11H8Cl2N2O2/c1-3-24-18(23)13-10-20-14-7-8-15(19)22-17(14)16(13)21-12-6-4-5-11(2)9-12;1-2-17-11(16)6-5-14-7-3-4-8(12)15-10(7)9(6)13/h4-10H,3H2,1-2H3,(H,20,21);3-5H,2H2,1H3
InChIKeyGPZZMIJZBSGEKQ-UHFFFAOYSA-N
XLogP7.63
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.90
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-(3-methylanilino)-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-(3-methylanilino)-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate (CID 158331021) is ethyl 6-chloro-4-(3-methylanilino)-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-(3-methylanilino)-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-(3-methylanilino)-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1cnc2ccc(Cl)nc2c1Cl.CCOC(=O)c1cnc2ccc(Cl)nc2c1Nc1cccc(C)c1.
What is the InChIKey of ethyl 6-chloro-4-(3-methylanilino)-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate?
The InChIKey is GPZZMIJZBSGEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2.C11H8Cl2N2O2/c1-3-24-18(23)13-10-20-14-7-8-15(19)22-17(14)16(13)21-12-6-4-5-11(2)9-12;1-2-17-11(16)6-5-14-7-3-4-8(12)15-10(7)9(6)13/h4-10H,3H2,1-2H3,(H,20,21);3-5H,2H2,1H3.
What are the key properties of ethyl 6-chloro-4-(3-methylanilino)-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate?
ethyl 6-chloro-4-(3-methylanilino)-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate has a molecular weight of 612.90 g/mol, XLogP of 7.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(3-methylanilino)-1,5-naphthyridine-3-carboxylate;ethyl 4,6-dichloro-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 158331021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).