4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one

C9H13N3O — CID 136679988

IUPAC4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
SMILESCC(C)=CCNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H13N3O/c1-7(2)3-4-10-8-5-9(13)12-6-11-8/h3,5-6H,4H2,1-2H3,(H2,10,11,12,13)
InChIKeyQUDNFOXECKRBII-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.15
Rot. Bonds3

About 4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one

4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one (PubChem CID 136679988) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
PubChem CID136679988
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
SMILESCC(C)=CCNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H13N3O/c1-7(2)3-4-10-8-5-9(13)12-6-11-8/h3,5-6H,4H2,1-2H3,(H2,10,11,12,13)
InChIKeyQUDNFOXECKRBII-UHFFFAOYSA-N
XLogP1.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one (CID 136679988) is 4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one is CC(C)=CCNc1cc(=O)[nH]cn1.
What is the InChIKey of 4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
The InChIKey is QUDNFOXECKRBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-7(2)3-4-10-8-5-9(13)12-6-11-8/h3,5-6H,4H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one has a molecular weight of 179.22 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136679988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).