3-methylidene-1-pyrimidin-2-ylpentan-1-one

C10H12N2O — CID 66045752

IUPAC3-methylidene-1-pyrimidin-2-ylpentan-1-one
SMILESC=C(CC)CC(=O)c1ncccn1
InChIInChI=1S/C10H12N2O/c1-3-8(2)7-9(13)10-11-5-4-6-12-10/h4-6H,2-3,7H2,1H3
InChIKeyXMPIMSOZNKQQMJ-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.02
Rot. Bonds4

About 3-methylidene-1-pyrimidin-2-ylpentan-1-one

3-methylidene-1-pyrimidin-2-ylpentan-1-one (PubChem CID 66045752) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-methylidene-1-pyrimidin-2-ylpentan-1-one.

Molecular Properties

Compound Name3-methylidene-1-pyrimidin-2-ylpentan-1-one
PubChem CID66045752
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name3-methylidene-1-pyrimidin-2-ylpentan-1-one
SMILESC=C(CC)CC(=O)c1ncccn1
InChIInChI=1S/C10H12N2O/c1-3-8(2)7-9(13)10-11-5-4-6-12-10/h4-6H,2-3,7H2,1H3
InChIKeyXMPIMSOZNKQQMJ-UHFFFAOYSA-N
XLogP2.02
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-3-pyrimidin-2-ylpropanoic acid
CID 55266074
4-methylidene-1-pyridin-2-ylhexan-2-one
CID 66045043
2-but-1-en-2-ylpyrimidine
CID 23105128
2-amino-1-pyrimidin-2-ylethanone;hydrochloride
CID 67547518
N-(2-methylprop-2-enyl)pyrimidine-2-carboxamide
CID 114618776
4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one
CID 65098160
N-(2-methylidenebutyl)pyridin-2-amine
CID 131093254
1-naphthalen-1-yl-3-pyrimidin-2-ylpropane-1,3-dione
CID 114552683
1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one
CID 116609985
1-(3-methoxyphenyl)-3-pyrimidin-2-ylpropane-1,3-dione
CID 114552675
3-methylidene-1-thieno[3,2-b]pyridin-6-ylpentan-1-one
CID 81147598
2-(3-methyl-2-pyridinyl)-1-pyrimidin-2-ylethanone
CID 114552859

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-pyrimidin-2-ylpentan-1-one?
The IUPAC name of 3-methylidene-1-pyrimidin-2-ylpentan-1-one (CID 66045752) is 3-methylidene-1-pyrimidin-2-ylpentan-1-one.
What is the SMILES notation for 3-methylidene-1-pyrimidin-2-ylpentan-1-one?
The canonical SMILES for 3-methylidene-1-pyrimidin-2-ylpentan-1-one is C=C(CC)CC(=O)c1ncccn1.
What is the InChIKey of 3-methylidene-1-pyrimidin-2-ylpentan-1-one?
The InChIKey is XMPIMSOZNKQQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-3-8(2)7-9(13)10-11-5-4-6-12-10/h4-6H,2-3,7H2,1H3.
What are the key properties of 3-methylidene-1-pyrimidin-2-ylpentan-1-one?
3-methylidene-1-pyrimidin-2-ylpentan-1-one has a molecular weight of 176.22 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-pyrimidin-2-ylpentan-1-one is sourced from PubChem (CID 66045752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).