methyl 5-[[(3,4-dichloro-2-pyridinyl)methylamino]methyl]pyridine-2-carboxylate

C14H13Cl2N3O2 — CID 168853758

IUPACmethyl 5-[[(3,4-dichloro-2-pyridinyl)methylamino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CNCc2nccc(Cl)c2Cl)cn1
InChIInChI=1S/C14H13Cl2N3O2/c1-21-14(20)11-3-2-9(7-19-11)6-17-8-12-13(16)10(15)4-5-18-12/h2-5,7,17H,6,8H2,1H3
InChIKeyHYJGHTZZESQZLH-UHFFFAOYSA-N
MW326.18 g/mol
LogP2.86
Rot. Bonds5

About methyl 5-[[(3,4-dichloro-2-pyridinyl)methylamino]methyl]pyridine-2-carboxylate

methyl 5-[[(3,4-dichloro-2-pyridinyl)methylamino]methyl]pyridine-2-carboxylate (PubChem CID 168853758) has the molecular formula C14H13Cl2N3O2 and a molecular weight of 326.18 g/mol. Its IUPAC name is methyl 5-[[(3,4-dichloro-2-pyridinyl)methylamino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3,4-dichloro-2-pyridinyl)methylamino]methyl]pyridine-2-carboxylate
PubChem CID168853758
Molecular FormulaC14H13Cl2N3O2
Molecular Weight326.18 g/mol
Exact Mass325.04
IUPAC Namemethyl 5-[[(3,4-dichloro-2-pyridinyl)methylamino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CNCc2nccc(Cl)c2Cl)cn1
InChIInChI=1S/C14H13Cl2N3O2/c1-21-14(20)11-3-2-9(7-19-11)6-17-8-12-13(16)10(15)4-5-18-12/h2-5,7,17H,6,8H2,1H3
InChIKeyHYJGHTZZESQZLH-UHFFFAOYSA-N
XLogP2.86
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[(3-chloro-2-methoxy-4-pyridinyl)methylamino]methyl]pyridine-2-carboxylate
CID 170056291
ethane;methyl 5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxylate
CID 142388735
methyl 5-(hydroxymethyl)pyridine-2-carboxylate
CID 18974051
methyl 5-chloropyridine-2-carboxylate
CID 11298216
methyl 5-[[1-(2-chloro-3,4-dimethoxyphenyl)propylamino]methyl]pyridine-2-carboxylate
CID 166869395
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787
methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate
CID 159420112
methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate
CID 139512431
methyl 5-[[(5-amino-2,6-dimethylpyrimidin-4-yl)amino]methyl]pyridine-2-carboxylate
CID 158779478
methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
CID 121249779
methyl 5-bromopyridine-2-carboxylate
CID 7016458
2-(3,4-dichloro-2-pyridinyl)acetic acid
CID 130838385

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3,4-dichloro-2-pyridinyl)methylamino]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[(3,4-dichloro-2-pyridinyl)methylamino]methyl]pyridine-2-carboxylate (CID 168853758) is methyl 5-[[(3,4-dichloro-2-pyridinyl)methylamino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[(3,4-dichloro-2-pyridinyl)methylamino]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[(3,4-dichloro-2-pyridinyl)methylamino]methyl]pyridine-2-carboxylate is COC(=O)c1ccc(CNCc2nccc(Cl)c2Cl)cn1.
What is the InChIKey of methyl 5-[[(3,4-dichloro-2-pyridinyl)methylamino]methyl]pyridine-2-carboxylate?
The InChIKey is HYJGHTZZESQZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2/c1-21-14(20)11-3-2-9(7-19-11)6-17-8-12-13(16)10(15)4-5-18-12/h2-5,7,17H,6,8H2,1H3.
What are the key properties of methyl 5-[[(3,4-dichloro-2-pyridinyl)methylamino]methyl]pyridine-2-carboxylate?
methyl 5-[[(3,4-dichloro-2-pyridinyl)methylamino]methyl]pyridine-2-carboxylate has a molecular weight of 326.18 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3,4-dichloro-2-pyridinyl)methylamino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 168853758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).