4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one

C16H27N3O4 — CID 162647981

IUPAC4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
SMILESCCCCCCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C
InChIInChI=1S/C16H27N3O4/c1-3-4-5-6-7-17-15-11(2)9-19(16(22)18-15)14-8-12(21)13(10-20)23-14/h9,12-14,20-21H,3-8,10H2,1-2H3,(H,17,18,22)/t12-,13+,14+/m0/s1
InChIKeyARPRGQMMGHEMEF-BFHYXJOUSA-N
MW325.41 g/mol
LogP1.18
Rot. Bonds8

About 4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one

4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one (PubChem CID 162647981) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
PubChem CID162647981
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
SMILESCCCCCCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C
InChIInChI=1S/C16H27N3O4/c1-3-4-5-6-7-17-15-11(2)9-19(16(22)18-15)14-8-12(21)13(10-20)23-14/h9,12-14,20-21H,3-8,10H2,1-2H3,(H,17,18,22)/t12-,13+,14+/m0/s1
InChIKeyARPRGQMMGHEMEF-BFHYXJOUSA-N
XLogP1.18
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 513876
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 101344548
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-pyrrolidin-1-ylpyrimidin-2-one
CID 165413697
1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)-5-methylpyrimidin-2-one
CID 5274089
4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidin-2-one
CID 10540173
5-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(methoxyamino)pyrimidin-2-one
CID 174063487
4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14698388
6-decyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylfuro[2,3-d]pyrimidin-2-one
CID 5272675
1-[(2R,4S,5R)-4-[decoxy(hydroxy)phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate
CID 102341623
4-acetamido-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxamide
CID 174190900
N-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 155602775

Frequently Asked Questions

What is the IUPAC name of 4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
The IUPAC name of 4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one (CID 162647981) is 4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
The canonical SMILES for 4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one is CCCCCCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C.
What is the InChIKey of 4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
The InChIKey is ARPRGQMMGHEMEF-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-3-4-5-6-7-17-15-11(2)9-19(16(22)18-15)14-8-12(21)13(10-20)23-14/h9,12-14,20-21H,3-8,10H2,1-2H3,(H,17,18,22)/t12-,13+,14+/m0/s1.
What are the key properties of 4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one has a molecular weight of 325.41 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 162647981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).