[6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate

C16H20Cl2N4O3 — CID 158099879

IUPAC[6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NC.CNc1cc(Cl)ncc1CO
InChIInChI=1S/C9H11ClN2O2.C7H9ClN2O/c1-3-14-9(13)6-5-12-8(10)4-7(6)11-2;1-9-6-2-7(8)10-3-5(6)4-11/h4-5H,3H2,1-2H3,(H,11,12);2-3,11H,4H2,1H3,(H,9,10)
InChIKeyFPCUVOUZXOJGAO-UHFFFAOYSA-N
MW387.27 g/mol
LogP3.22
Rot. Bonds5

About [6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate

[6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate (PubChem CID 158099879) has the molecular formula C16H20Cl2N4O3 and a molecular weight of 387.27 g/mol. Its IUPAC name is [6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Name[6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
PubChem CID158099879
Molecular FormulaC16H20Cl2N4O3
Molecular Weight387.27 g/mol
Exact Mass386.09
IUPAC Name[6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1NC.CNc1cc(Cl)ncc1CO
InChIInChI=1S/C9H11ClN2O2.C7H9ClN2O/c1-3-14-9(13)6-5-12-8(10)4-7(6)11-2;1-9-6-2-7(8)10-3-5(6)4-11/h4-5H,3H2,1-2H3,(H,11,12);2-3,11H,4H2,1H3,(H,9,10)
InChIKeyFPCUVOUZXOJGAO-UHFFFAOYSA-N
XLogP3.22
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
methyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 71512051
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
CID 86657942
2-chloro-5-[(Z)-1-ethoxybut-1-enyl]-N-methylpyridin-4-amine
CID 134484591
ethyl 6-chloro-4-[[(1S)-3-fluorocyclopentyl]amino]pyridine-3-carboxylate
CID 118206480
ethyl 6-chloro-4-[[(2S)-2-hydroxycyclopentyl]amino]pyridine-3-carboxylate
CID 90134297
ethyl 6-chloro-4-[(3-formylcyclobutyl)amino]pyridine-3-carboxylate
CID 90134379
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 6-chloro-4-[[(3E,5Z,7Z,9Z)-dodeca-1,3,5,7,9,11-hexaen-4-yl]amino]pyridine-3-carboxylate
CID 89335323
ethyl 6-chloro-3-(methylamino)pyridazine-4-carboxylate
CID 77231539

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate?
The IUPAC name of [6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate (CID 158099879) is [6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate.
What is the SMILES notation for [6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate?
The canonical SMILES for [6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1NC.CNc1cc(Cl)ncc1CO.
What is the InChIKey of [6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate?
The InChIKey is FPCUVOUZXOJGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2.C7H9ClN2O/c1-3-14-9(13)6-5-12-8(10)4-7(6)11-2;1-9-6-2-7(8)10-3-5(6)4-11/h4-5H,3H2,1-2H3,(H,11,12);2-3,11H,4H2,1H3,(H,9,10).
What are the key properties of [6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate?
[6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate has a molecular weight of 387.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(methylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate is sourced from PubChem (CID 158099879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).