(E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone

C76H81N12O10+ — CID 157217085

IUPAC(E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone
SMILESCC.CC(=O)c1cccnc1.CN(C)/C=C/C(=O)C1=CN=C[C+]=C1.COC(=O)c1ccc(C)c(Cc2nccc(-c3cccnc3)n2)c1.COC(=O)c1ccc(C)c(N)c1.Cc1ccc(C(=O)O)cc1Cc1nccc(-c2cccnc2)n1.[H]/N=C(\N)Cc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C19H17N3O2.C18H15N3O2.C11H14N2O2.C10H11N2O.C9H11NO2.C7H7NO.C2H6/c1-13-5-6-14(19(23)24-2)10-16(13)11-18-21-9-7-17(22-18)15-4-3-8-20-12-15;1-12-4-5-13(18(22)23)9-15(12)10-17-20-8-6-16(21-17)14-3-2-7-19-11-14;1-7-3-4-8(11(14)15-2)5-9(7)6-10(12)13;1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-6-3-4-7(5-8(6)10)9(11)12-2;1-6(9)7-3-2-4-8-5-7;1-2/h3-10,12H,11H2,1-2H3;2-9,11H,10H2,1H3,(H,22,23);3-5H,6H2,1-2H3,(H3,12,13);4-8H,1-2H3;3-5H,10H2,1-2H3;2-5H,1H3;1-2H3/q;;;+1;;;/b;;;7-5+;;;
InChIKeyASNVMIVLIVUEHT-KMOHECDCSA-N
MW1322.56 g/mol
LogP12.25
Rot. Bonds16

About (E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone

(E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone (PubChem CID 157217085) has the molecular formula C76H81N12O10+ and a molecular weight of 1322.56 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone
PubChem CID157217085
Molecular FormulaC76H81N12O10+
Molecular Weight1322.56 g/mol
Exact Mass1321.62
IUPAC Name(E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone
SMILESCC.CC(=O)c1cccnc1.CN(C)/C=C/C(=O)C1=CN=C[C+]=C1.COC(=O)c1ccc(C)c(Cc2nccc(-c3cccnc3)n2)c1.COC(=O)c1ccc(C)c(N)c1.Cc1ccc(C(=O)O)cc1Cc1nccc(-c2cccnc2)n1.[H]/N=C(\N)Cc1cc(C(=O)OC)ccc1C
InChIInChI=1S/C19H17N3O2.C18H15N3O2.C11H14N2O2.C10H11N2O.C9H11NO2.C7H7NO.C2H6/c1-13-5-6-14(19(23)24-2)10-16(13)11-18-21-9-7-17(22-18)15-4-3-8-20-12-15;1-12-4-5-13(18(22)23)9-15(12)10-17-20-8-6-16(21-17)14-3-2-7-19-11-14;1-7-3-4-8(11(14)15-2)5-9(7)6-10(12)13;1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-6-3-4-7(5-8(6)10)9(11)12-2;1-6(9)7-3-2-4-8-5-7;1-2/h3-10,12H,11H2,1-2H3;2-9,11H,10H2,1H3,(H,22,23);3-5H,6H2,1-2H3,(H3,12,13);4-8H,1-2H3;3-5H,10H2,1-2H3;2-5H,1H3;1-2H3/q;;;+1;;;/b;;;7-5+;;;
InChIKeyASNVMIVLIVUEHT-KMOHECDCSA-N
XLogP12.25
TPSA332.06 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.56
LogP ≤ 512.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone with MolForge

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Related Compounds

5-Anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;bis(1-[5-anilino-3-(propylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone);5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 158869537
Tris(2-methyl-5-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid);bis(3-methyl-5-[3-[4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid);2-[3-(3-methylphenyl)phenyl]-4-(6-methyl-3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 160111438
2-[[2-(2-Fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid;2-[[6-(3-fluoropyridin-4-yl)pyridin-3-yl]amino]-5-methylbenzoic acid;5-fluoro-2-[[6-[2-(trifluoromethyl)phenyl]pyridin-3-yl]amino]benzoic acid
CID 160897056
Ethyl 3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]-4-(trifluoromethyl)benzoate;3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]-4-(trifluoromethyl)benzoic acid
CID 161415573
6-(N-butyl-5-tert-butyl-2,3-dimethylanilino)pyridine-3-carboxylic acid;6-(5-tert-butyl-2,3-dimethyl-N-propan-2-ylanilino)pyridine-3-carboxylic acid;6-(5-tert-butyl-2,3-dimethyl-N-propylanilino)pyridine-3-carboxylic acid;2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid;2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid
CID 165093022
2-[(4,5-Dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-[(6-methyl-2-pyridinyl)carbamoyl]-4,5-bis(trifluoromethyl)benzoic acid;2-[(2-methylpyrimidin-4-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-4,5-bis(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid
CID 173546487
3'-Ethyl-5'-({[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl]carbonyl}amino)biphenyl-4-carboxylic acid
CID 59407158
ethyl 5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylate
CID 59407202
Ethyl 3'-ethyl-5'-({[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl]carbonyl}amino)biphenyl-4-carboxylate
CID 59407224
5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylic acid
CID 59407247
Ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate
CID 90876014
Methyl 8-[1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-5-carboxylate
CID 134368384

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone?
The IUPAC name of (E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone (CID 157217085) is (E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone?
The canonical SMILES for (E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone is CC.CC(=O)c1cccnc1.CN(C)/C=C/C(=O)C1=CN=C[C+]=C1.COC(=O)c1ccc(C)c(Cc2nccc(-c3cccnc3)n2)c1.COC(=O)c1ccc(C)c(N)c1.Cc1ccc(C(=O)O)cc1Cc1nccc(-c2cccnc2)n1.[H]/N=C(\N)Cc1cc(C(=O)OC)ccc1C.
What is the InChIKey of (E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone?
The InChIKey is ASNVMIVLIVUEHT-KMOHECDCSA-N. The full InChI is InChI=1S/C19H17N3O2.C18H15N3O2.C11H14N2O2.C10H11N2O.C9H11NO2.C7H7NO.C2H6/c1-13-5-6-14(19(23)24-2)10-16(13)11-18-21-9-7-17(22-18)15-4-3-8-20-12-15;1-12-4-5-13(18(22)23)9-15(12)10-17-20-8-6-16(21-17)14-3-2-7-19-11-14;1-7-3-4-8(11(14)15-2)5-9(7)6-10(12)13;1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-6-3-4-7(5-8(6)10)9(11)12-2;1-6(9)7-3-2-4-8-5-7;1-2/h3-10,12H,11H2,1-2H3;2-9,11H,10H2,1H3,(H,22,23);3-5H,6H2,1-2H3,(H3,12,13);4-8H,1-2H3;3-5H,10H2,1-2H3;2-5H,1H3;1-2H3/q;;;+1;;;/b;;;7-5+;;;.
What are the key properties of (E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone?
(E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone has a molecular weight of 1322.56 g/mol, XLogP of 12.25, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(3H-pyridin-3-ylium-5-yl)prop-2-en-1-one;ethane;methyl 3-(2-amino-2-iminoethyl)-4-methylbenzoate;methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid;1-pyridin-3-ylethanone is sourced from PubChem (CID 157217085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).