methyl (E)-3-pyrimidin-5-ylprop-2-enoate

C8H8N2O2 — CID 18470237

IUPACmethyl (E)-3-pyrimidin-5-ylprop-2-enoate
SMILESCOC(=O)/C=C/c1cncnc1
InChIInChI=1S/C8H8N2O2/c1-12-8(11)3-2-7-4-9-6-10-5-7/h2-6H,1H3/b3-2+
InChIKeyXGHMTMQOSKKDGC-NSCUHMNNSA-N
MW164.16 g/mol
LogP0.66
Rot. Bonds2

About methyl (E)-3-pyrimidin-5-ylprop-2-enoate

methyl (E)-3-pyrimidin-5-ylprop-2-enoate (PubChem CID 18470237) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is methyl (E)-3-pyrimidin-5-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-pyrimidin-5-ylprop-2-enoate
PubChem CID18470237
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Namemethyl (E)-3-pyrimidin-5-ylprop-2-enoate
SMILESCOC(=O)/C=C/c1cncnc1
InChIInChI=1S/C8H8N2O2/c1-12-8(11)3-2-7-4-9-6-10-5-7/h2-6H,1H3/b3-2+
InChIKeyXGHMTMQOSKKDGC-NSCUHMNNSA-N
XLogP0.66
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(5-methyl-3-pyridinyl)prop-2-enoate
CID 45102648
methyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate
CID 169479062
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(5-carbamoyl-3-pyridinyl)prop-2-enoate
CID 169478967
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
methyl 3-(5-cyano-3-pyridinyl)prop-2-enoate
CID 169478735
methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate
CID 86756173
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-pyrimidin-5-ylprop-2-enoate?
The IUPAC name of methyl (E)-3-pyrimidin-5-ylprop-2-enoate (CID 18470237) is methyl (E)-3-pyrimidin-5-ylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-pyrimidin-5-ylprop-2-enoate?
The canonical SMILES for methyl (E)-3-pyrimidin-5-ylprop-2-enoate is COC(=O)/C=C/c1cncnc1.
What is the InChIKey of methyl (E)-3-pyrimidin-5-ylprop-2-enoate?
The InChIKey is XGHMTMQOSKKDGC-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-12-8(11)3-2-7-4-9-6-10-5-7/h2-6H,1H3/b3-2+.
What are the key properties of methyl (E)-3-pyrimidin-5-ylprop-2-enoate?
methyl (E)-3-pyrimidin-5-ylprop-2-enoate has a molecular weight of 164.16 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-pyrimidin-5-ylprop-2-enoate is sourced from PubChem (CID 18470237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).