(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyridin-3-ylprop-2-enoic acid;(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-2-bromo-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoate

C55H49BrN10O5 — CID 157375729

IUPAC(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyridin-3-ylprop-2-enoic acid;(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-2-bromo-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoate
SMILESCOC(=O)/C(Br)=C\c1nccc(-c2cc(C)cc(C)c2)n1.Cc1cc(C)cc(-c2ccnc(/C=C(/C(=O)O)c3cccnc3)n2)c1.Cc1cc(C)cc(-c2ccnc(/C=C(/C(N)=O)c3cncnc3)n2)c1
InChIInChI=1S/C20H17N3O2.C19H17N5O.C16H15BrN2O2/c1-13-8-14(2)10-16(9-13)18-5-7-22-19(23-18)11-17(20(24)25)15-4-3-6-21-12-15;1-12-5-13(2)7-14(6-12)17-3-4-23-18(24-17)8-16(19(20)25)15-9-21-11-22-10-15;1-10-6-11(2)8-12(7-10)14-4-5-18-15(19-14)9-13(17)16(20)21-3/h3-12H,1-2H3,(H,24,25);3-11H,1-2H3,(H2,20,25);4-9H,1-3H3/b17-11+;16-8+;13-9+
InChIKeyBKHPZGSPTXDXSO-USFRAMSQSA-N
MW1009.97 g/mol
LogP10.03
Rot. Bonds11

About (E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyridin-3-ylprop-2-enoic acid;(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-2-bromo-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoate

(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyridin-3-ylprop-2-enoic acid;(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-2-bromo-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoate (PubChem CID 157375729) has the molecular formula C55H49BrN10O5 and a molecular weight of 1009.97 g/mol. Its IUPAC name is (E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyridin-3-ylprop-2-enoic acid;(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-2-bromo-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyridin-3-ylprop-2-enoic acid;(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-2-bromo-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoate
PubChem CID157375729
Molecular FormulaC55H49BrN10O5
Molecular Weight1009.97 g/mol
Exact Mass1008.31
IUPAC Name(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyridin-3-ylprop-2-enoic acid;(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-2-bromo-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoate
SMILESCOC(=O)/C(Br)=C\c1nccc(-c2cc(C)cc(C)c2)n1.Cc1cc(C)cc(-c2ccnc(/C=C(/C(=O)O)c3cccnc3)n2)c1.Cc1cc(C)cc(-c2ccnc(/C=C(/C(N)=O)c3cncnc3)n2)c1
InChIInChI=1S/C20H17N3O2.C19H17N5O.C16H15BrN2O2/c1-13-8-14(2)10-16(9-13)18-5-7-22-19(23-18)11-17(20(24)25)15-4-3-6-21-12-15;1-12-5-13(2)7-14(6-12)17-3-4-23-18(24-17)8-16(19(20)25)15-9-21-11-22-10-15;1-10-6-11(2)8-12(7-10)14-4-5-18-15(19-14)9-13(17)16(20)21-3/h3-12H,1-2H3,(H,24,25);3-11H,1-2H3,(H2,20,25);4-9H,1-3H3/b17-11+;16-8+;13-9+
InChIKeyBKHPZGSPTXDXSO-USFRAMSQSA-N
XLogP10.03
TPSA222.70 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.97
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyridin-3-ylprop-2-enoic acid;(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-2-bromo-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyridin-3-ylprop-2-enoic acid;(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-2-bromo-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoate?
The IUPAC name of (E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyridin-3-ylprop-2-enoic acid;(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-2-bromo-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoate (CID 157375729) is (E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyridin-3-ylprop-2-enoic acid;(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-2-bromo-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoate.
What is the SMILES notation for (E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyridin-3-ylprop-2-enoic acid;(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-2-bromo-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoate?
The canonical SMILES for (E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyridin-3-ylprop-2-enoic acid;(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-2-bromo-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoate is COC(=O)/C(Br)=C\c1nccc(-c2cc(C)cc(C)c2)n1.Cc1cc(C)cc(-c2ccnc(/C=C(/C(=O)O)c3cccnc3)n2)c1.Cc1cc(C)cc(-c2ccnc(/C=C(/C(N)=O)c3cncnc3)n2)c1.
What is the InChIKey of (E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyridin-3-ylprop-2-enoic acid;(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-2-bromo-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoate?
The InChIKey is BKHPZGSPTXDXSO-USFRAMSQSA-N. The full InChI is InChI=1S/C20H17N3O2.C19H17N5O.C16H15BrN2O2/c1-13-8-14(2)10-16(9-13)18-5-7-22-19(23-18)11-17(20(24)25)15-4-3-6-21-12-15;1-12-5-13(2)7-14(6-12)17-3-4-23-18(24-17)8-16(19(20)25)15-9-21-11-22-10-15;1-10-6-11(2)8-12(7-10)14-4-5-18-15(19-14)9-13(17)16(20)21-3/h3-12H,1-2H3,(H,24,25);3-11H,1-2H3,(H2,20,25);4-9H,1-3H3/b17-11+;16-8+;13-9+.
What are the key properties of (E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyridin-3-ylprop-2-enoic acid;(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-2-bromo-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoate?
(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyridin-3-ylprop-2-enoic acid;(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-2-bromo-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoate has a molecular weight of 1009.97 g/mol, XLogP of 10.03, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyridin-3-ylprop-2-enoic acid;(E)-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-2-bromo-3-[4-(3,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoate is sourced from PubChem (CID 157375729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).