methyl (E)-3-[2-(dimethylamino)-6-ethenyl-5-methoxypyrimidin-4-yl]prop-2-enoate

C13H17N3O3 — CID 176560282

IUPACmethyl (E)-3-[2-(dimethylamino)-6-ethenyl-5-methoxypyrimidin-4-yl]prop-2-enoate
SMILESC=Cc1nc(N(C)C)nc(/C=C/C(=O)OC)c1OC
InChIInChI=1S/C13H17N3O3/c1-6-9-12(19-5)10(7-8-11(17)18-4)15-13(14-9)16(2)3/h6-8H,1H2,2-5H3/b8-7+
InChIKeyNSKDKEPCQBDPCJ-BQYQJAHWSA-N
MW263.30 g/mol
LogP1.38
Rot. Bonds5

About methyl (E)-3-[2-(dimethylamino)-6-ethenyl-5-methoxypyrimidin-4-yl]prop-2-enoate

methyl (E)-3-[2-(dimethylamino)-6-ethenyl-5-methoxypyrimidin-4-yl]prop-2-enoate (PubChem CID 176560282) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl (E)-3-[2-(dimethylamino)-6-ethenyl-5-methoxypyrimidin-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(dimethylamino)-6-ethenyl-5-methoxypyrimidin-4-yl]prop-2-enoate
PubChem CID176560282
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namemethyl (E)-3-[2-(dimethylamino)-6-ethenyl-5-methoxypyrimidin-4-yl]prop-2-enoate
SMILESC=Cc1nc(N(C)C)nc(/C=C/C(=O)OC)c1OC
InChIInChI=1S/C13H17N3O3/c1-6-9-12(19-5)10(7-8-11(17)18-4)15-13(14-9)16(2)3/h6-8H,1H2,2-5H3/b8-7+
InChIKeyNSKDKEPCQBDPCJ-BQYQJAHWSA-N
XLogP1.38
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[2-(dimethylamino)-6-ethenyl-5-methoxypyrimidin-4-yl]prop-2-enoate with MolForge

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Related Compounds

methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate
CID 11356776
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-(5-chloro-1H-1,2,4-triazol-3-yl)prop-2-enoate
CID 71964782
methyl (E)-3-(5-methyl-1H-imidazol-4-yl)prop-2-enoate
CID 13206436
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (E)-3-(6-methoxy-2-pyridinyl)prop-2-enoate
CID 68843294
methyl 3-(2-chloro-4-methylpyrimidin-5-yl)prop-2-enoate
CID 169478723
CID 160615105
CID 160615105
methyl 3-(cyclohexen-1-yl)prop-2-enoate
CID 53425583
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
methyl (E)-3-pyrimidin-5-ylprop-2-enoate
CID 18470237

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(dimethylamino)-6-ethenyl-5-methoxypyrimidin-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(dimethylamino)-6-ethenyl-5-methoxypyrimidin-4-yl]prop-2-enoate (CID 176560282) is methyl (E)-3-[2-(dimethylamino)-6-ethenyl-5-methoxypyrimidin-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(dimethylamino)-6-ethenyl-5-methoxypyrimidin-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(dimethylamino)-6-ethenyl-5-methoxypyrimidin-4-yl]prop-2-enoate is C=Cc1nc(N(C)C)nc(/C=C/C(=O)OC)c1OC.
What is the InChIKey of methyl (E)-3-[2-(dimethylamino)-6-ethenyl-5-methoxypyrimidin-4-yl]prop-2-enoate?
The InChIKey is NSKDKEPCQBDPCJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-6-9-12(19-5)10(7-8-11(17)18-4)15-13(14-9)16(2)3/h6-8H,1H2,2-5H3/b8-7+.
What are the key properties of methyl (E)-3-[2-(dimethylamino)-6-ethenyl-5-methoxypyrimidin-4-yl]prop-2-enoate?
methyl (E)-3-[2-(dimethylamino)-6-ethenyl-5-methoxypyrimidin-4-yl]prop-2-enoate has a molecular weight of 263.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(dimethylamino)-6-ethenyl-5-methoxypyrimidin-4-yl]prop-2-enoate is sourced from PubChem (CID 176560282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).