1-(3-methylbut-3-enyl)pyrimidin-2-one

C9H12N2O — CID 114476732

IUPAC1-(3-methylbut-3-enyl)pyrimidin-2-one
SMILESC=C(C)CCn1cccnc1=O
InChIInChI=1S/C9H12N2O/c1-8(2)4-7-11-6-3-5-10-9(11)12/h3,5-6H,1,4,7H2,2H3
InChIKeyXRBBGCAIKDHBDS-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.21
Rot. Bonds3

About 1-(3-methylbut-3-enyl)pyrimidin-2-one

1-(3-methylbut-3-enyl)pyrimidin-2-one (PubChem CID 114476732) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-(3-methylbut-3-enyl)pyrimidin-2-one.

Molecular Properties

Compound Name1-(3-methylbut-3-enyl)pyrimidin-2-one
PubChem CID114476732
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1-(3-methylbut-3-enyl)pyrimidin-2-one
SMILESC=C(C)CCn1cccnc1=O
InChIInChI=1S/C9H12N2O/c1-8(2)4-7-11-6-3-5-10-9(11)12/h3,5-6H,1,4,7H2,2H3
InChIKeyXRBBGCAIKDHBDS-UHFFFAOYSA-N
XLogP1.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.21
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

1-(3-methylbut-3-enyl)pyridin-2-one
CID 114476733
1-(3,3-dimethylbutyl)pyrimidin-2-one
CID 116618251
1-[2-(ethylamino)ethyl]pyrimidin-2-one
CID 61386971
1-prop-1-en-2-ylpyrimidin-2-one
CID 169202708
4-(2-oxopyrimidin-1-yl)butanehydrazide
CID 63572413
1-[2-(tert-butylamino)ethyl]pyrimidin-2-one
CID 61386947
1-(2-propylsulfonylethyl)pyrimidin-2-one
CID 106731609
1-(3-ethoxypropyl)pyrimidin-2-one
CID 116618417
1-(2-pyridin-2-ylethyl)pyrimidin-2-one
CID 116618349
1-(9-bromononyl)pyrimidin-2-one
CID 105343065
1-[3-(propylamino)propyl]pyrimidin-2-one
CID 61386974
1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyrimidin-2-one
CID 103071590

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-3-enyl)pyrimidin-2-one?
The IUPAC name of 1-(3-methylbut-3-enyl)pyrimidin-2-one (CID 114476732) is 1-(3-methylbut-3-enyl)pyrimidin-2-one.
What is the SMILES notation for 1-(3-methylbut-3-enyl)pyrimidin-2-one?
The canonical SMILES for 1-(3-methylbut-3-enyl)pyrimidin-2-one is C=C(C)CCn1cccnc1=O.
What is the InChIKey of 1-(3-methylbut-3-enyl)pyrimidin-2-one?
The InChIKey is XRBBGCAIKDHBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-8(2)4-7-11-6-3-5-10-9(11)12/h3,5-6H,1,4,7H2,2H3.
What are the key properties of 1-(3-methylbut-3-enyl)pyrimidin-2-one?
1-(3-methylbut-3-enyl)pyrimidin-2-one has a molecular weight of 164.21 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-3-enyl)pyrimidin-2-one is sourced from PubChem (CID 114476732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).