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

C12H21N3O3 — CID 136864250

IUPAC2-ethyl-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
SMILESCCc1nc(NCC(C)(O)CCOC)cc(=O)[nH]1
InChIInChI=1S/C12H21N3O3/c1-4-9-14-10(7-11(16)15-9)13-8-12(2,17)5-6-18-3/h7,17H,4-6,8H2,1-3H3,(H2,13,14,15,16)
InChIKeyIILYKZQBZORSCR-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.53
Rot. Bonds7

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

2-ethyl-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136864250) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-ethyl-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
PubChem CID136864250
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-ethyl-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
SMILESCCc1nc(NCC(C)(O)CCOC)cc(=O)[nH]1
InChIInChI=1S/C12H21N3O3/c1-4-9-14-10(7-11(16)15-9)13-8-12(2,17)5-6-18-3/h7,17H,4-6,8H2,1-3H3,(H2,13,14,15,16)
InChIKeyIILYKZQBZORSCR-UHFFFAOYSA-N
XLogP0.53
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-methyl-1H-pyrimidin-6-one
CID 136675573
4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136675576
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136703822
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136703824
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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one (CID 136864250) is 2-ethyl-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one is CCc1nc(NCC(C)(O)CCOC)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is IILYKZQBZORSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-4-9-14-10(7-11(16)15-9)13-8-12(2,17)5-6-18-3/h7,17H,4-6,8H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 2-ethyl-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one?
2-ethyl-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 255.32 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136864250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).