4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one

C13H23N3O3 — CID 136864251

IUPAC4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCOCCC(C)(O)CNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C13H23N3O3/c1-9(2)12-15-10(7-11(17)16-12)14-8-13(3,18)5-6-19-4/h7,9,18H,5-6,8H2,1-4H3,(H2,14,15,16,17)
InChIKeyTXSVXVHQVQLVNZ-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.09
Rot. Bonds7

About 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one

4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136864251) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136864251
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCOCCC(C)(O)CNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C13H23N3O3/c1-9(2)12-15-10(7-11(17)16-12)14-8-13(3,18)5-6-19-4/h7,9,18H,5-6,8H2,1-4H3,(H2,14,15,16,17)
InChIKeyTXSVXVHQVQLVNZ-UHFFFAOYSA-N
XLogP1.09
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-ethyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136675562
4-[(3-hydroxyoxolan-3-yl)methylamino]-2-methyl-1H-pyrimidin-6-one
CID 136675563
4-[(3-hydroxyoxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136675566
2-cyclopropyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136675568
4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136675576
2-cyclopropyl-4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136675578
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136703822
2-ethyl-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136703830
2-cyclopropyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703832
4-[(2-hydroxy-4-methylpentyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136703833
2-ethyl-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703839
4-[(4-methoxy-2,2-dimethylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136723591

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136864251) is 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is COCCC(C)(O)CNc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is TXSVXVHQVQLVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-9(2)12-15-10(7-11(17)16-12)14-8-13(3,18)5-6-19-4/h7,9,18H,5-6,8H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 269.34 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136864251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).