3-tert-butyl-5-ethenyl-6-(ethenylamino)pyrimidin-4-one

C12H17N3O — CID 146603181

IUPAC3-tert-butyl-5-ethenyl-6-(ethenylamino)pyrimidin-4-one
SMILESC=CNc1ncn(C(C)(C)C)c(=O)c1C=C
InChIInChI=1S/C12H17N3O/c1-6-9-10(13-7-2)14-8-15(11(9)16)12(3,4)5/h6-8,13H,1-2H2,3-5H3
InChIKeyQIGRPNIOKNJQEV-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.20
Rot. Bonds3

About 3-tert-butyl-5-ethenyl-6-(ethenylamino)pyrimidin-4-one

3-tert-butyl-5-ethenyl-6-(ethenylamino)pyrimidin-4-one (PubChem CID 146603181) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-tert-butyl-5-ethenyl-6-(ethenylamino)pyrimidin-4-one.

Molecular Properties

Compound Name3-tert-butyl-5-ethenyl-6-(ethenylamino)pyrimidin-4-one
PubChem CID146603181
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-tert-butyl-5-ethenyl-6-(ethenylamino)pyrimidin-4-one
SMILESC=CNc1ncn(C(C)(C)C)c(=O)c1C=C
InChIInChI=1S/C12H17N3O/c1-6-9-10(13-7-2)14-8-15(11(9)16)12(3,4)5/h6-8,13H,1-2H2,3-5H3
InChIKeyQIGRPNIOKNJQEV-UHFFFAOYSA-N
XLogP2.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-ethenyl-6-(ethenylamino)pyrimidin-4-one?
The IUPAC name of 3-tert-butyl-5-ethenyl-6-(ethenylamino)pyrimidin-4-one (CID 146603181) is 3-tert-butyl-5-ethenyl-6-(ethenylamino)pyrimidin-4-one.
What is the SMILES notation for 3-tert-butyl-5-ethenyl-6-(ethenylamino)pyrimidin-4-one?
The canonical SMILES for 3-tert-butyl-5-ethenyl-6-(ethenylamino)pyrimidin-4-one is C=CNc1ncn(C(C)(C)C)c(=O)c1C=C.
What is the InChIKey of 3-tert-butyl-5-ethenyl-6-(ethenylamino)pyrimidin-4-one?
The InChIKey is QIGRPNIOKNJQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-6-9-10(13-7-2)14-8-15(11(9)16)12(3,4)5/h6-8,13H,1-2H2,3-5H3.
What are the key properties of 3-tert-butyl-5-ethenyl-6-(ethenylamino)pyrimidin-4-one?
3-tert-butyl-5-ethenyl-6-(ethenylamino)pyrimidin-4-one has a molecular weight of 219.29 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-ethenyl-6-(ethenylamino)pyrimidin-4-one is sourced from PubChem (CID 146603181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).