1,5-dimethyl-4-(prop-2-enylamino)pyrimidin-2-one

C9H13N3O — CID 601688

IUPAC1,5-dimethyl-4-(prop-2-enylamino)pyrimidin-2-one
SMILESC=CCNc1nc(=O)n(C)cc1C
InChIInChI=1S/C9H13N3O/c1-4-5-10-8-7(2)6-12(3)9(13)11-8/h4,6H,1,5H2,2-3H3,(H,10,11,13)
InChIKeyZZRKGHMGVWSXOL-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.69
Rot. Bonds3

About 1,5-dimethyl-4-(prop-2-enylamino)pyrimidin-2-one

1,5-dimethyl-4-(prop-2-enylamino)pyrimidin-2-one (PubChem CID 601688) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 1,5-dimethyl-4-(prop-2-enylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1,5-dimethyl-4-(prop-2-enylamino)pyrimidin-2-one
PubChem CID601688
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name1,5-dimethyl-4-(prop-2-enylamino)pyrimidin-2-one
SMILESC=CCNc1nc(=O)n(C)cc1C
InChIInChI=1S/C9H13N3O/c1-4-5-10-8-7(2)6-12(3)9(13)11-8/h4,6H,1,5H2,2-3H3,(H,10,11,13)
InChIKeyZZRKGHMGVWSXOL-UHFFFAOYSA-N
XLogP0.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,5-dimethyl-4-(prop-2-enylamino)pyrimidin-2-one?
The IUPAC name of 1,5-dimethyl-4-(prop-2-enylamino)pyrimidin-2-one (CID 601688) is 1,5-dimethyl-4-(prop-2-enylamino)pyrimidin-2-one.
What is the SMILES notation for 1,5-dimethyl-4-(prop-2-enylamino)pyrimidin-2-one?
The canonical SMILES for 1,5-dimethyl-4-(prop-2-enylamino)pyrimidin-2-one is C=CCNc1nc(=O)n(C)cc1C.
What is the InChIKey of 1,5-dimethyl-4-(prop-2-enylamino)pyrimidin-2-one?
The InChIKey is ZZRKGHMGVWSXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-4-5-10-8-7(2)6-12(3)9(13)11-8/h4,6H,1,5H2,2-3H3,(H,10,11,13).
What are the key properties of 1,5-dimethyl-4-(prop-2-enylamino)pyrimidin-2-one?
1,5-dimethyl-4-(prop-2-enylamino)pyrimidin-2-one has a molecular weight of 179.22 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-(prop-2-enylamino)pyrimidin-2-one is sourced from PubChem (CID 601688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).