2-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one;ethyl 6-(6-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate

C24H24Cl2N4O3 — CID 87718683

IUPAC2-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one;ethyl 6-(6-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(Cl)nc2)nc1C.CN(C)CC(=C=O)c1ccc(Cl)nc1
InChIInChI=1S/C14H13ClN2O2.C10H11ClN2O/c1-3-19-14(18)11-5-6-12(17-9(11)2)10-4-7-13(15)16-8-10;1-13(2)6-9(7-14)8-3-4-10(11)12-5-8/h4-8H,3H2,1-2H3;3-5H,6H2,1-2H3
InChIKeyUEGNTBRWAYAGMO-UHFFFAOYSA-N
MW487.39 g/mol
LogP4.79
Rot. Bonds6

About 2-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one;ethyl 6-(6-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate

2-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one;ethyl 6-(6-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate (PubChem CID 87718683) has the molecular formula C24H24Cl2N4O3 and a molecular weight of 487.39 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one;ethyl 6-(6-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one;ethyl 6-(6-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate
PubChem CID87718683
Molecular FormulaC24H24Cl2N4O3
Molecular Weight487.39 g/mol
Exact Mass486.12
IUPAC Name2-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one;ethyl 6-(6-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(Cl)nc2)nc1C.CN(C)CC(=C=O)c1ccc(Cl)nc1
InChIInChI=1S/C14H13ClN2O2.C10H11ClN2O/c1-3-19-14(18)11-5-6-12(17-9(11)2)10-4-7-13(15)16-8-10;1-13(2)6-9(7-14)8-3-4-10(11)12-5-8/h4-8H,3H2,1-2H3;3-5H,6H2,1-2H3
InChIKeyUEGNTBRWAYAGMO-UHFFFAOYSA-N
XLogP4.79
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 3588
CID 3588
CID 1643514
CID 1643514
CID 268963
CID 268963
CID 71854
CID 71854
CID 1070616
CID 1070616
CID 1479087
CID 1479087
CID 12088573
CID 12088573
CID 13129505
CID 13129505
CID 725469
CID 725469
CID 2789457
CID 2789457
CID 45261022
CID 45261022
CID 2915173
CID 2915173

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one;ethyl 6-(6-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one;ethyl 6-(6-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate (CID 87718683) is 2-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one;ethyl 6-(6-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one;ethyl 6-(6-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one;ethyl 6-(6-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(-c2ccc(Cl)nc2)nc1C.CN(C)CC(=C=O)c1ccc(Cl)nc1.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one;ethyl 6-(6-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate?
The InChIKey is UEGNTBRWAYAGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2.C10H11ClN2O/c1-3-19-14(18)11-5-6-12(17-9(11)2)10-4-7-13(15)16-8-10;1-13(2)6-9(7-14)8-3-4-10(11)12-5-8/h4-8H,3H2,1-2H3;3-5H,6H2,1-2H3.
What are the key properties of 2-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one;ethyl 6-(6-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate?
2-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one;ethyl 6-(6-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate has a molecular weight of 487.39 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one;ethyl 6-(6-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 87718683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).