tert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol

C46H65ClN10O9 — CID 158303829

IUPACtert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol
SMILESC=C(OCC)c1nccc(CCl)n1.C=C(OCC)c1nccc(CN(C)C(=O)OC(C)(C)C)n1.C=C(OCC)c1nccc(CO)n1.CC(=O)c1nccc(CN(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H23N3O3.C13H19N3O3.C9H11ClN2O.C9H12N2O2/c1-7-20-11(2)13-16-9-8-12(17-13)10-18(6)14(19)21-15(3,4)5;1-9(17)11-14-7-6-10(15-11)8-16(5)12(18)19-13(2,3)4;1-3-13-7(2)9-11-5-4-8(6-10)12-9;1-3-13-7(2)9-10-5-4-8(6-12)11-9/h8-9H,2,7,10H2,1,3-6H3;6-7H,8H2,1-5H3;4-5H,2-3,6H2,1H3;4-5,12H,2-3,6H2,1H3
InChIKeyGMVFCFMGVJGZPJ-UHFFFAOYSA-N
MW937.54 g/mol
LogP8.10
Rot. Bonds16

About tert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol

tert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol (PubChem CID 158303829) has the molecular formula C46H65ClN10O9 and a molecular weight of 937.54 g/mol. Its IUPAC name is tert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol.

Molecular Properties

Compound Nametert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol
PubChem CID158303829
Molecular FormulaC46H65ClN10O9
Molecular Weight937.54 g/mol
Exact Mass936.46
IUPAC Nametert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol
SMILESC=C(OCC)c1nccc(CCl)n1.C=C(OCC)c1nccc(CN(C)C(=O)OC(C)(C)C)n1.C=C(OCC)c1nccc(CO)n1.CC(=O)c1nccc(CN(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H23N3O3.C13H19N3O3.C9H11ClN2O.C9H12N2O2/c1-7-20-11(2)13-16-9-8-12(17-13)10-18(6)14(19)21-15(3,4)5;1-9(17)11-14-7-6-10(15-11)8-16(5)12(18)19-13(2,3)4;1-3-13-7(2)9-11-5-4-8(6-10)12-9;1-3-13-7(2)9-10-5-4-8(6-12)11-9/h8-9H,2,7,10H2,1,3-6H3;6-7H,8H2,1-5H3;4-5H,2-3,6H2,1H3;4-5,12H,2-3,6H2,1H3
InChIKeyGMVFCFMGVJGZPJ-UHFFFAOYSA-N
XLogP8.10
TPSA227.19 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.54
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol with MolForge

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Related Compounds

tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
CID 140802489
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate
CID 166129397
tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
CID 133062977
tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651
tert-butyl N-[4-(hydroxymethyl)pyrimidin-2-yl]carbamate
CID 83854419
tert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate
CID 135417251
tert-butyl N-[4-(aminomethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171568778
tert-butyl N-[(5-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133059742
tert-butyl N-methyl-N-[2-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]propyl]carbamate
CID 107246776
2-chloro-N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
CID 146107324
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol?
The IUPAC name of tert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol (CID 158303829) is tert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol.
What is the SMILES notation for tert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol?
The canonical SMILES for tert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol is C=C(OCC)c1nccc(CCl)n1.C=C(OCC)c1nccc(CN(C)C(=O)OC(C)(C)C)n1.C=C(OCC)c1nccc(CO)n1.CC(=O)c1nccc(CN(C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol?
The InChIKey is GMVFCFMGVJGZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3.C13H19N3O3.C9H11ClN2O.C9H12N2O2/c1-7-20-11(2)13-16-9-8-12(17-13)10-18(6)14(19)21-15(3,4)5;1-9(17)11-14-7-6-10(15-11)8-16(5)12(18)19-13(2,3)4;1-3-13-7(2)9-11-5-4-8(6-10)12-9;1-3-13-7(2)9-10-5-4-8(6-12)11-9/h8-9H,2,7,10H2,1,3-6H3;6-7H,8H2,1-5H3;4-5H,2-3,6H2,1H3;4-5,12H,2-3,6H2,1H3.
What are the key properties of tert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol?
tert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol has a molecular weight of 937.54 g/mol, XLogP of 8.10, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol is sourced from PubChem (CID 158303829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).