4-(benzylamino)-6-methylpyridine-3-carboxylic acid;methyl 4-amino-6-methylpyridine-3-carboxylate

C22H24N4O4 — CID 159705199

IUPAC4-(benzylamino)-6-methylpyridine-3-carboxylic acid;methyl 4-amino-6-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C)cc1N.Cc1cc(NCc2ccccc2)c(C(=O)O)cn1
InChIInChI=1S/C14H14N2O2.C8H10N2O2/c1-10-7-13(12(9-15-10)14(17)18)16-8-11-5-3-2-4-6-11;1-5-3-7(9)6(4-10-5)8(11)12-2/h2-7,9H,8H2,1H3,(H,15,16)(H,17,18);3-4H,1-2H3,(H2,9,10)
InChIKeyMYCUITZWURRAES-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.46
Rot. Bonds5

About 4-(benzylamino)-6-methylpyridine-3-carboxylic acid;methyl 4-amino-6-methylpyridine-3-carboxylate

4-(benzylamino)-6-methylpyridine-3-carboxylic acid;methyl 4-amino-6-methylpyridine-3-carboxylate (PubChem CID 159705199) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-(benzylamino)-6-methylpyridine-3-carboxylic acid;methyl 4-amino-6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name4-(benzylamino)-6-methylpyridine-3-carboxylic acid;methyl 4-amino-6-methylpyridine-3-carboxylate
PubChem CID159705199
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name4-(benzylamino)-6-methylpyridine-3-carboxylic acid;methyl 4-amino-6-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C)cc1N.Cc1cc(NCc2ccccc2)c(C(=O)O)cn1
InChIInChI=1S/C14H14N2O2.C8H10N2O2/c1-10-7-13(12(9-15-10)14(17)18)16-8-11-5-3-2-4-6-11;1-5-3-7(9)6(4-10-5)8(11)12-2/h2-7,9H,8H2,1H3,(H,15,16)(H,17,18);3-4H,1-2H3,(H2,9,10)
InChIKeyMYCUITZWURRAES-UHFFFAOYSA-N
XLogP3.46
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-methyl-4-(pyridin-4-ylmethylamino)pyridine-3-carboxylic acid
CID 81232379
methyl 4-(benzylamino)-6-methoxypyridine-3-carboxylate
CID 149198292
6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid
CID 81244731
4-[(2-chlorophenyl)methylamino]-6-methylpyridine-3-carboxylic acid
CID 81233545
N-benzyl-5-methoxy-2-methylpyridin-4-amine
CID 106660226
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
6-methyl-4-(1-phenylpropan-2-ylamino)pyridine-3-carboxylic acid
CID 81244858
methyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate
CID 62989273
4-hydrazinyl-6-methylpyridine-3-carboxylic acid
CID 82863432
6-methyl-4-(2-pyridin-2-ylethylamino)pyridine-3-carboxylic acid
CID 81233304
6-methyl-4-(prop-2-ynylamino)pyridine-3-carboxylic acid
CID 81232269
4-amino-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 81242597

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-6-methylpyridine-3-carboxylic acid;methyl 4-amino-6-methylpyridine-3-carboxylate?
The IUPAC name of 4-(benzylamino)-6-methylpyridine-3-carboxylic acid;methyl 4-amino-6-methylpyridine-3-carboxylate (CID 159705199) is 4-(benzylamino)-6-methylpyridine-3-carboxylic acid;methyl 4-amino-6-methylpyridine-3-carboxylate.
What is the SMILES notation for 4-(benzylamino)-6-methylpyridine-3-carboxylic acid;methyl 4-amino-6-methylpyridine-3-carboxylate?
The canonical SMILES for 4-(benzylamino)-6-methylpyridine-3-carboxylic acid;methyl 4-amino-6-methylpyridine-3-carboxylate is COC(=O)c1cnc(C)cc1N.Cc1cc(NCc2ccccc2)c(C(=O)O)cn1.
What is the InChIKey of 4-(benzylamino)-6-methylpyridine-3-carboxylic acid;methyl 4-amino-6-methylpyridine-3-carboxylate?
The InChIKey is MYCUITZWURRAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2.C8H10N2O2/c1-10-7-13(12(9-15-10)14(17)18)16-8-11-5-3-2-4-6-11;1-5-3-7(9)6(4-10-5)8(11)12-2/h2-7,9H,8H2,1H3,(H,15,16)(H,17,18);3-4H,1-2H3,(H2,9,10).
What are the key properties of 4-(benzylamino)-6-methylpyridine-3-carboxylic acid;methyl 4-amino-6-methylpyridine-3-carboxylate?
4-(benzylamino)-6-methylpyridine-3-carboxylic acid;methyl 4-amino-6-methylpyridine-3-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-6-methylpyridine-3-carboxylic acid;methyl 4-amino-6-methylpyridine-3-carboxylate is sourced from PubChem (CID 159705199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).