methyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate

C18H23N3O2 — CID 123539706

IUPACmethyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc(N(C)C)c(N(C)C)n2)c1
InChIInChI=1S/C18H23N3O2/c1-12-7-8-13(18(22)23-6)11-14(12)15-9-10-16(20(2)3)17(19-15)21(4)5/h7-11H,1-6H3
InChIKeyYLRRXDIXMNWAKC-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.98
Rot. Bonds4

About methyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate

methyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate (PubChem CID 123539706) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate
PubChem CID123539706
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Namemethyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc(N(C)C)c(N(C)C)n2)c1
InChIInChI=1S/C18H23N3O2/c1-12-7-8-13(18(22)23-6)11-14(12)15-9-10-16(20(2)3)17(19-15)21(4)5/h7-11H,1-6H3
InChIKeyYLRRXDIXMNWAKC-UHFFFAOYSA-N
XLogP2.98
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(dimethylamino)-3-iodobenzoate
CID 44828979
methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate
CID 21182819
methyl 3-(dimethylcarbamoylsulfanyl)-4-methylbenzoate
CID 20800578
methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate
CID 155312908
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 4-methyl-3-(4-pentylphenyl)benzoate
CID 157124808
sodium;3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoic acid;methanol;methyl 3-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzoate;hydroxide
CID 162134930
methyl 3-(dimethylamino)-4-(3-methylbutylcarbamoylamino)benzoate
CID 99795845
trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide
CID 75176026
methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate
CID 90030357
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
methyl 2-chloro-4-(dimethylamino)-6-methylpyridine-3-carboxylate
CID 115036911

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate (CID 123539706) is methyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-c2ccc(N(C)C)c(N(C)C)n2)c1.
What is the InChIKey of methyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate?
The InChIKey is YLRRXDIXMNWAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-7-8-13(18(22)23-6)11-14(12)15-9-10-16(20(2)3)17(19-15)21(4)5/h7-11H,1-6H3.
What are the key properties of methyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate?
methyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate has a molecular weight of 313.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5,6-bis(dimethylamino)-2-pyridinyl]-4-methylbenzoate is sourced from PubChem (CID 123539706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).