methyl 8-[(4-aminocyclohexyl)amino]-5-bromo-1,6-naphthyridine-7-carboxylate

C16H19BrN4O2 — CID 71457347

IUPACmethyl 8-[(4-aminocyclohexyl)amino]-5-bromo-1,6-naphthyridine-7-carboxylate
SMILESCOC(=O)c1nc(Br)c2cccnc2c1NC1CCC(N)CC1
InChIInChI=1S/C16H19BrN4O2/c1-23-16(22)14-13(20-10-6-4-9(18)5-7-10)12-11(15(17)21-14)3-2-8-19-12/h2-3,8-10,20H,4-7,18H2,1H3
InChIKeyGVNTZXNYOWTPAN-UHFFFAOYSA-N
MW379.26 g/mol
LogP2.86
Rot. Bonds3

About methyl 8-[(4-aminocyclohexyl)amino]-5-bromo-1,6-naphthyridine-7-carboxylate

methyl 8-[(4-aminocyclohexyl)amino]-5-bromo-1,6-naphthyridine-7-carboxylate (PubChem CID 71457347) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is methyl 8-[(4-aminocyclohexyl)amino]-5-bromo-1,6-naphthyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(4-aminocyclohexyl)amino]-5-bromo-1,6-naphthyridine-7-carboxylate
PubChem CID71457347
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Namemethyl 8-[(4-aminocyclohexyl)amino]-5-bromo-1,6-naphthyridine-7-carboxylate
SMILESCOC(=O)c1nc(Br)c2cccnc2c1NC1CCC(N)CC1
InChIInChI=1S/C16H19BrN4O2/c1-23-16(22)14-13(20-10-6-4-9(18)5-7-10)12-11(15(17)21-14)3-2-8-19-12/h2-3,8-10,20H,4-7,18H2,1H3
InChIKeyGVNTZXNYOWTPAN-UHFFFAOYSA-N
XLogP2.86
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl 8-[(4-aminocyclohexyl)amino]-5-bromo-1,6-naphthyridine-7-carboxylate?
The IUPAC name of methyl 8-[(4-aminocyclohexyl)amino]-5-bromo-1,6-naphthyridine-7-carboxylate (CID 71457347) is methyl 8-[(4-aminocyclohexyl)amino]-5-bromo-1,6-naphthyridine-7-carboxylate.
What is the SMILES notation for methyl 8-[(4-aminocyclohexyl)amino]-5-bromo-1,6-naphthyridine-7-carboxylate?
The canonical SMILES for methyl 8-[(4-aminocyclohexyl)amino]-5-bromo-1,6-naphthyridine-7-carboxylate is COC(=O)c1nc(Br)c2cccnc2c1NC1CCC(N)CC1.
What is the InChIKey of methyl 8-[(4-aminocyclohexyl)amino]-5-bromo-1,6-naphthyridine-7-carboxylate?
The InChIKey is GVNTZXNYOWTPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c1-23-16(22)14-13(20-10-6-4-9(18)5-7-10)12-11(15(17)21-14)3-2-8-19-12/h2-3,8-10,20H,4-7,18H2,1H3.
What are the key properties of methyl 8-[(4-aminocyclohexyl)amino]-5-bromo-1,6-naphthyridine-7-carboxylate?
methyl 8-[(4-aminocyclohexyl)amino]-5-bromo-1,6-naphthyridine-7-carboxylate has a molecular weight of 379.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(4-aminocyclohexyl)amino]-5-bromo-1,6-naphthyridine-7-carboxylate is sourced from PubChem (CID 71457347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).