4-[butyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one

C12H21N3O2 — CID 135492319

IUPAC4-[butyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one
SMILESCCCCN(CCCCO)c1cc(=O)[nH]cn1
InChIInChI=1S/C12H21N3O2/c1-2-3-6-15(7-4-5-8-16)11-9-12(17)14-10-13-11/h9-10,16H,2-8H2,1H3,(H,13,14,17)
InChIKeyPCTBVRRQMSLTSB-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.15
Rot. Bonds8

About 4-[butyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one

4-[butyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one (PubChem CID 135492319) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-[butyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[butyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one
PubChem CID135492319
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name4-[butyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one
SMILESCCCCN(CCCCO)c1cc(=O)[nH]cn1
InChIInChI=1S/C12H21N3O2/c1-2-3-6-15(7-4-5-8-16)11-9-12(17)14-10-13-11/h9-10,16H,2-8H2,1H3,(H,13,14,17)
InChIKeyPCTBVRRQMSLTSB-UHFFFAOYSA-N
XLogP1.15
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Amino-6-(4-hydroxybutylamino)pyrimidin-4-ol
CID 135474610
4-[4-hydroxybutyl(propyl)amino]-1H-pyrimidin-6-one
CID 135412672
2-chloro-4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one
CID 135412679
2-chloro-4-[4-hydroxybutyl(propyl)amino]-1H-pyrimidin-6-one
CID 135438160
2-chloro-4-[ethyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one
CID 135449057
4-[4-hydroxybutyl(methyl)amino]-1H-pyrimidin-6-one
CID 135453817
4-[ethyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one
CID 135453823
4-[butyl(4-hydroxybutyl)amino]-2-chloro-1H-pyrimidin-6-one
CID 135453923
4-Hydroxy-6-(3-hydroxypiperidin-1-yl)pyrimidine
CID 136276594
4-(5-hydroxypentylamino)-1H-pyrimidin-6-one
CID 136759219
4-[5-hydroxypentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136766323
4-[4-(1-hydroxyethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772451

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[butyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one (CID 135492319) is 4-[butyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[butyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[butyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one is CCCCN(CCCCO)c1cc(=O)[nH]cn1.
What is the InChIKey of 4-[butyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is PCTBVRRQMSLTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-2-3-6-15(7-4-5-8-16)11-9-12(17)14-10-13-11/h9-10,16H,2-8H2,1H3,(H,13,14,17).
What are the key properties of 4-[butyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one?
4-[butyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 239.32 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(4-hydroxybutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135492319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).