(E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one

C9H10N2O2 — CID 59900372

IUPAC(E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one
SMILESCOc1ncc(/C=C/C(C)=O)cn1
InChIInChI=1S/C9H10N2O2/c1-7(12)3-4-8-5-10-9(13-2)11-6-8/h3-6H,1-2H3/b4-3+
InChIKeyUQZBDNNJNLDMKO-ONEGZZNKSA-N
MW178.19 g/mol
LogP1.09
Rot. Bonds3

About (E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one

(E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one (PubChem CID 59900372) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is (E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one
PubChem CID59900372
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name(E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one
SMILESCOc1ncc(/C=C/C(C)=O)cn1
InChIInChI=1S/C9H10N2O2/c1-7(12)3-4-8-5-10-9(13-2)11-6-8/h3-6H,1-2H3/b4-3+
InChIKeyUQZBDNNJNLDMKO-ONEGZZNKSA-N
XLogP1.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.09
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

(E)-4-(6-methoxy-3-pyridinyl)but-3-en-2-one
CID 90890451
3-(2-ethoxypyrimidin-5-yl)prop-2-enoic acid
CID 169460467
(E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-methylpropyl)prop-2-enamide
CID 110488969
(E)-3-(4-methoxyphenyl)-N-(2-methoxypyrimidin-5-yl)prop-2-enamide
CID 122301600
4-[6-(trifluoromethyl)-3-pyridinyl]but-3-en-2-one
CID 67393365
(Z)-2-amino-3-(2-methoxypyrimidin-5-yl)prop-2-enal
CID 89015165
(E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one
CID 142222256
(Z)-4-methoxy-3-[(2-methoxypyrimidin-5-yl)methyl]but-3-en-2-one
CID 59900366
7-(6-amino-3,5-dimethyl-2-pyridinyl)-1-(2-methoxypyrimidin-5-yl)hept-1-en-3-one
CID 54509541
(1E,4E)-1-(2-methoxy-4-pyridinyl)-5-(6-methoxy-3-pyridinyl)penta-1,4-dien-3-one
CID 58442631
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
CID 65021560

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one (CID 59900372) is (E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one is COc1ncc(/C=C/C(C)=O)cn1.
What is the InChIKey of (E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one?
The InChIKey is UQZBDNNJNLDMKO-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-7(12)3-4-8-5-10-9(13-2)11-6-8/h3-6H,1-2H3/b4-3+.
What are the key properties of (E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one?
(E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one has a molecular weight of 178.19 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methoxypyrimidin-5-yl)but-3-en-2-one is sourced from PubChem (CID 59900372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).