4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one

C10H17N3O2 — CID 136857355

IUPAC4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(CCO)CNc1cc(=O)[nH]cn1
InChIInChI=1S/C10H17N3O2/c1-10(2,3-4-14)6-11-8-5-9(15)13-7-12-8/h5,7,14H,3-4,6H2,1-2H3,(H2,11,12,13,15)
InChIKeyPTAKUKFEYWPTGC-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.59
Rot. Bonds5

About 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one

4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136857355) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
PubChem CID136857355
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
SMILESCC(C)(CCO)CNc1cc(=O)[nH]cn1
InChIInChI=1S/C10H17N3O2/c1-10(2,3-4-14)6-11-8-5-9(15)13-7-12-8/h5,7,14H,3-4,6H2,1-2H3,(H2,11,12,13,15)
InChIKeyPTAKUKFEYWPTGC-UHFFFAOYSA-N
XLogP0.59
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one (CID 136857355) is 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one is CC(C)(CCO)CNc1cc(=O)[nH]cn1.
What is the InChIKey of 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is PTAKUKFEYWPTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-10(2,3-4-14)6-11-8-5-9(15)13-7-12-8/h5,7,14H,3-4,6H2,1-2H3,(H2,11,12,13,15).
What are the key properties of 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one?
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 211.26 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136857355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).