3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)pyrimidin-4-one

C12H19N3O2 — CID 59915853

IUPAC3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)pyrimidin-4-one
SMILESCC(C)Nc1cncn(CC(=O)C(C)C)c1=O
InChIInChI=1S/C12H19N3O2/c1-8(2)11(16)6-15-7-13-5-10(12(15)17)14-9(3)4/h5,7-9,14H,6H2,1-4H3
InChIKeyPGVXTJKWIFUFRI-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.29
Rot. Bonds5

About 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)pyrimidin-4-one

3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)pyrimidin-4-one (PubChem CID 59915853) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)pyrimidin-4-one
PubChem CID59915853
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)pyrimidin-4-one
SMILESCC(C)Nc1cncn(CC(=O)C(C)C)c1=O
InChIInChI=1S/C12H19N3O2/c1-8(2)11(16)6-15-7-13-5-10(12(15)17)14-9(3)4/h5,7-9,14H,6H2,1-4H3
InChIKeyPGVXTJKWIFUFRI-UHFFFAOYSA-N
XLogP1.29
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)pyrimidin-4-one?
The IUPAC name of 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)pyrimidin-4-one (CID 59915853) is 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)pyrimidin-4-one.
What is the SMILES notation for 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)pyrimidin-4-one?
The canonical SMILES for 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)pyrimidin-4-one is CC(C)Nc1cncn(CC(=O)C(C)C)c1=O.
What is the InChIKey of 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)pyrimidin-4-one?
The InChIKey is PGVXTJKWIFUFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8(2)11(16)6-15-7-13-5-10(12(15)17)14-9(3)4/h5,7-9,14H,6H2,1-4H3.
What are the key properties of 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)pyrimidin-4-one?
3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)pyrimidin-4-one has a molecular weight of 237.30 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxobutyl)-5-(propan-2-ylamino)pyrimidin-4-one is sourced from PubChem (CID 59915853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).