4-[3-hydroxybutyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one

C12H21N3O2 — CID 136979844

IUPAC4-[3-hydroxybutyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(O)CCN(C)c1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H21N3O2/c1-8(2)12-13-10(7-11(17)14-12)15(4)6-5-9(3)16/h7-9,16H,5-6H2,1-4H3,(H,13,14,17)
InChIKeyIAGQRBNZEBKQQO-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.10
Rot. Bonds5

About 4-[3-hydroxybutyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one

4-[3-hydroxybutyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136979844) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-[3-hydroxybutyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-hydroxybutyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136979844
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name4-[3-hydroxybutyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(O)CCN(C)c1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H21N3O2/c1-8(2)12-13-10(7-11(17)14-12)15(4)6-5-9(3)16/h7-9,16H,5-6H2,1-4H3,(H,13,14,17)
InChIKeyIAGQRBNZEBKQQO-UHFFFAOYSA-N
XLogP1.10
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxybutyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-hydroxybutyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136979844) is 4-[3-hydroxybutyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-hydroxybutyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-hydroxybutyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is CC(O)CCN(C)c1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-[3-hydroxybutyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is IAGQRBNZEBKQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8(2)12-13-10(7-11(17)14-12)15(4)6-5-9(3)16/h7-9,16H,5-6H2,1-4H3,(H,13,14,17).
What are the key properties of 4-[3-hydroxybutyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[3-hydroxybutyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 239.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxybutyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136979844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).