1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

C25H45N3O5 — CID 177181973

IUPAC1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCCCCCCCCCCCCOC1C(O)C(CN)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C25H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-32-23-22(30)20(19-26)33-24(23)28-17-16-21(29)27-25(28)31/h16-17,20,22-24,30H,2-15,18-19,26H2,1H3,(H,27,29,31)
InChIKeyVHXNHGBXZHLNPI-UHFFFAOYSA-N
MW467.65 g/mol
LogP3.62
Rot. Bonds18

About 1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 177181973) has the molecular formula C25H45N3O5 and a molecular weight of 467.65 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID177181973
Molecular FormulaC25H45N3O5
Molecular Weight467.65 g/mol
Exact Mass467.34
IUPAC Name1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCCCCCCCCCCCCOC1C(O)C(CN)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C25H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-32-23-22(30)20(19-26)33-24(23)28-17-16-21(29)27-25(28)31/h16-17,20,22-24,30H,2-15,18-19,26H2,1H3,(H,27,29,31)
InChIKeyVHXNHGBXZHLNPI-UHFFFAOYSA-N
XLogP3.62
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 53.62
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

1-[3-heptoxy-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20762853
1-[(2R,3S,5R)-3-(aminomethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 126550157
methyl 16-[2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxyhexadecanoate
CID 170222580
1-[(2R,3R,4R,5R)-3-hex-5-enoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487348
1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160
[5-(2,4-dioxopyrimidin-1-yl)-2-(fluorooxymethyl)-4-hexadecoxyoxolan-3-yl]oxy-methylphosphinic acid;ethane
CID 170630488
1-[4-hydroxy-5-(methoxymethyl)-3-pent-4-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 58969828
2-[6-[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyhexyl]isoindole-1,3-dione
CID 123828060
1-[(2R,3R,4S,5R)-3-(fluoromethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 138470105
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
CID 101181117

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 177181973) is 1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is CCCCCCCCCCCCCCCCOC1C(O)C(CN)OC1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is VHXNHGBXZHLNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-32-23-22(30)20(19-26)33-24(23)28-17-16-21(29)27-25(28)31/h16-17,20,22-24,30H,2-15,18-19,26H2,1H3,(H,27,29,31).
What are the key properties of 1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 467.65 g/mol, XLogP of 3.62, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 177181973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).