sodium 6-(benzylamino)-5-carbamoyl-2-methylpyridine-3-carboxylate

C15H14N3NaO3 — CID 23680101

IUPACsodium 6-(benzylamino)-5-carbamoyl-2-methylpyridine-3-carboxylate
SMILESCc1nc(NCc2ccccc2)c(C(N)=O)cc1C(=O)[O-].[Na+]
InChIInChI=1S/C15H15N3O3.Na/c1-9-11(15(20)21)7-12(13(16)19)14(18-9)17-8-10-5-3-2-4-6-10;/h2-7H,8H2,1H3,(H2,16,19)(H,17,18)(H,20,21);/q;+1/p-1
InChIKeyPPJVKUSUGPQMMC-UHFFFAOYSA-M
MW307.29 g/mol
LogP-2.53
Rot. Bonds5

About sodium 6-(benzylamino)-5-carbamoyl-2-methylpyridine-3-carboxylate

sodium 6-(benzylamino)-5-carbamoyl-2-methylpyridine-3-carboxylate (PubChem CID 23680101) has the molecular formula C15H14N3NaO3 and a molecular weight of 307.29 g/mol. Its IUPAC name is sodium 6-(benzylamino)-5-carbamoyl-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namesodium 6-(benzylamino)-5-carbamoyl-2-methylpyridine-3-carboxylate
PubChem CID23680101
Molecular FormulaC15H14N3NaO3
Molecular Weight307.29 g/mol
Exact Mass307.09
IUPAC Namesodium 6-(benzylamino)-5-carbamoyl-2-methylpyridine-3-carboxylate
SMILESCc1nc(NCc2ccccc2)c(C(N)=O)cc1C(=O)[O-].[Na+]
InChIInChI=1S/C15H15N3O3.Na/c1-9-11(15(20)21)7-12(13(16)19)14(18-9)17-8-10-5-3-2-4-6-10;/h2-7H,8H2,1H3,(H2,16,19)(H,17,18)(H,20,21);/q;+1/p-1
InChIKeyPPJVKUSUGPQMMC-UHFFFAOYSA-M
XLogP-2.53
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 5-2.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 6-(benzylamino)-5-carbamoyl-2-methylpyridine-3-carboxylate?
The IUPAC name of sodium 6-(benzylamino)-5-carbamoyl-2-methylpyridine-3-carboxylate (CID 23680101) is sodium 6-(benzylamino)-5-carbamoyl-2-methylpyridine-3-carboxylate.
What is the SMILES notation for sodium 6-(benzylamino)-5-carbamoyl-2-methylpyridine-3-carboxylate?
The canonical SMILES for sodium 6-(benzylamino)-5-carbamoyl-2-methylpyridine-3-carboxylate is Cc1nc(NCc2ccccc2)c(C(N)=O)cc1C(=O)[O-].[Na+].
What is the InChIKey of sodium 6-(benzylamino)-5-carbamoyl-2-methylpyridine-3-carboxylate?
The InChIKey is PPJVKUSUGPQMMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15N3O3.Na/c1-9-11(15(20)21)7-12(13(16)19)14(18-9)17-8-10-5-3-2-4-6-10;/h2-7H,8H2,1H3,(H2,16,19)(H,17,18)(H,20,21);/q;+1/p-1.
What are the key properties of sodium 6-(benzylamino)-5-carbamoyl-2-methylpyridine-3-carboxylate?
sodium 6-(benzylamino)-5-carbamoyl-2-methylpyridine-3-carboxylate has a molecular weight of 307.29 g/mol, XLogP of -2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(benzylamino)-5-carbamoyl-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 23680101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).