(Z)-4-methoxy-3-[(2-methoxypyrimidin-5-yl)methyl]but-3-en-2-one

C11H14N2O3 — CID 59900366

IUPAC(Z)-4-methoxy-3-[(2-methoxypyrimidin-5-yl)methyl]but-3-en-2-one
SMILESCO/C=C(/Cc1cnc(OC)nc1)C(C)=O
InChIInChI=1S/C11H14N2O3/c1-8(14)10(7-15-2)4-9-5-12-11(16-3)13-6-9/h5-7H,4H2,1-3H3/b10-7-
InChIKeyCGAMONGRIINHNB-YFHOEESVSA-N
MW222.24 g/mol
LogP1.15
Rot. Bonds5

About (Z)-4-methoxy-3-[(2-methoxypyrimidin-5-yl)methyl]but-3-en-2-one

(Z)-4-methoxy-3-[(2-methoxypyrimidin-5-yl)methyl]but-3-en-2-one (PubChem CID 59900366) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (Z)-4-methoxy-3-[(2-methoxypyrimidin-5-yl)methyl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-methoxy-3-[(2-methoxypyrimidin-5-yl)methyl]but-3-en-2-one
PubChem CID59900366
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(Z)-4-methoxy-3-[(2-methoxypyrimidin-5-yl)methyl]but-3-en-2-one
SMILESCO/C=C(/Cc1cnc(OC)nc1)C(C)=O
InChIInChI=1S/C11H14N2O3/c1-8(14)10(7-15-2)4-9-5-12-11(16-3)13-6-9/h5-7H,4H2,1-3H3/b10-7-
InChIKeyCGAMONGRIINHNB-YFHOEESVSA-N
XLogP1.15
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-methoxy-3-[(2-methoxypyrimidin-5-yl)methyl]but-3-en-2-one?
The IUPAC name of (Z)-4-methoxy-3-[(2-methoxypyrimidin-5-yl)methyl]but-3-en-2-one (CID 59900366) is (Z)-4-methoxy-3-[(2-methoxypyrimidin-5-yl)methyl]but-3-en-2-one.
What is the SMILES notation for (Z)-4-methoxy-3-[(2-methoxypyrimidin-5-yl)methyl]but-3-en-2-one?
The canonical SMILES for (Z)-4-methoxy-3-[(2-methoxypyrimidin-5-yl)methyl]but-3-en-2-one is CO/C=C(/Cc1cnc(OC)nc1)C(C)=O.
What is the InChIKey of (Z)-4-methoxy-3-[(2-methoxypyrimidin-5-yl)methyl]but-3-en-2-one?
The InChIKey is CGAMONGRIINHNB-YFHOEESVSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-8(14)10(7-15-2)4-9-5-12-11(16-3)13-6-9/h5-7H,4H2,1-3H3/b10-7-.
What are the key properties of (Z)-4-methoxy-3-[(2-methoxypyrimidin-5-yl)methyl]but-3-en-2-one?
(Z)-4-methoxy-3-[(2-methoxypyrimidin-5-yl)methyl]but-3-en-2-one has a molecular weight of 222.24 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methoxy-3-[(2-methoxypyrimidin-5-yl)methyl]but-3-en-2-one is sourced from PubChem (CID 59900366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).