diethyl (Z)-2-(2,4-dimethoxypyrimidin-5-yl)-3-prop-2-enylbut-2-enedioate

C17H22N2O6 — CID 134844749

IUPACdiethyl (Z)-2-(2,4-dimethoxypyrimidin-5-yl)-3-prop-2-enylbut-2-enedioate
SMILESC=CC/C(C(=O)OCC)=C(/C(=O)OCC)c1cnc(OC)nc1OC
InChIInChI=1S/C17H22N2O6/c1-6-9-11(15(20)24-7-2)13(16(21)25-8-3)12-10-18-17(23-5)19-14(12)22-4/h6,10H,1,7-9H2,2-5H3/b13-11-
InChIKeyOLBZIKXFBRLBBQ-QBFSEMIESA-N
MW350.37 g/mol
LogP1.95
Rot. Bonds9

About diethyl (Z)-2-(2,4-dimethoxypyrimidin-5-yl)-3-prop-2-enylbut-2-enedioate

diethyl (Z)-2-(2,4-dimethoxypyrimidin-5-yl)-3-prop-2-enylbut-2-enedioate (PubChem CID 134844749) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is diethyl (Z)-2-(2,4-dimethoxypyrimidin-5-yl)-3-prop-2-enylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-(2,4-dimethoxypyrimidin-5-yl)-3-prop-2-enylbut-2-enedioate
PubChem CID134844749
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Namediethyl (Z)-2-(2,4-dimethoxypyrimidin-5-yl)-3-prop-2-enylbut-2-enedioate
SMILESC=CC/C(C(=O)OCC)=C(/C(=O)OCC)c1cnc(OC)nc1OC
InChIInChI=1S/C17H22N2O6/c1-6-9-11(15(20)24-7-2)13(16(21)25-8-3)12-10-18-17(23-5)19-14(12)22-4/h6,10H,1,7-9H2,2-5H3/b13-11-
InChIKeyOLBZIKXFBRLBBQ-QBFSEMIESA-N
XLogP1.95
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4-Dimethoxy-5-pyrimidineacetic acid
CID 55267501
Methyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate
CID 10977095
tert-butyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate
CID 102411502
methyl 6-(2,4-dimethoxypyrimidin-5-yl)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 60157188
methyl (Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate
CID 11572112
Methyl(4-methoxy-5-pyrimidinyl)acetate
CID 57907464
Diethyl 2-(2,4-dimethoxypyrimidin-5-yl)propanedioate
CID 59750607
methyl (E)-2-[4-(ethylideneamino)oxypyrimidin-5-yl]but-2-enoate;yttrium
CID 59951748
methyl (E)-2-[4-[(E)-1-methoxyiminopropan-2-ylideneamino]oxypyrimidin-5-yl]but-2-enoate;yttrium
CID 59951800
methyl (E)-2-[4-(ethylideneamino)oxy-2-methylpyrimidin-5-yl]but-2-enoate;yttrium
CID 59951816
Ethyl 4-methoxy-5-(4-methoxypyrimidin-5-yl)-3-oxopent-4-enoate
CID 70607491
Methyl 3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate
CID 73015633

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-(2,4-dimethoxypyrimidin-5-yl)-3-prop-2-enylbut-2-enedioate?
The IUPAC name of diethyl (Z)-2-(2,4-dimethoxypyrimidin-5-yl)-3-prop-2-enylbut-2-enedioate (CID 134844749) is diethyl (Z)-2-(2,4-dimethoxypyrimidin-5-yl)-3-prop-2-enylbut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-(2,4-dimethoxypyrimidin-5-yl)-3-prop-2-enylbut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-(2,4-dimethoxypyrimidin-5-yl)-3-prop-2-enylbut-2-enedioate is C=CC/C(C(=O)OCC)=C(/C(=O)OCC)c1cnc(OC)nc1OC.
What is the InChIKey of diethyl (Z)-2-(2,4-dimethoxypyrimidin-5-yl)-3-prop-2-enylbut-2-enedioate?
The InChIKey is OLBZIKXFBRLBBQ-QBFSEMIESA-N. The full InChI is InChI=1S/C17H22N2O6/c1-6-9-11(15(20)24-7-2)13(16(21)25-8-3)12-10-18-17(23-5)19-14(12)22-4/h6,10H,1,7-9H2,2-5H3/b13-11-.
What are the key properties of diethyl (Z)-2-(2,4-dimethoxypyrimidin-5-yl)-3-prop-2-enylbut-2-enedioate?
diethyl (Z)-2-(2,4-dimethoxypyrimidin-5-yl)-3-prop-2-enylbut-2-enedioate has a molecular weight of 350.37 g/mol, XLogP of 1.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-(2,4-dimethoxypyrimidin-5-yl)-3-prop-2-enylbut-2-enedioate is sourced from PubChem (CID 134844749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).