1-(3-methoxypropyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride

C16H24ClN5O3 — CID 154899443

IUPAC1-(3-methoxypropyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
SMILESCOCCCN1C(=O)N(Cc2ncccn2)C(=O)C12CCNCC2.Cl
InChIInChI=1S/C16H23N5O3.ClH/c1-24-11-3-10-21-15(23)20(12-13-18-6-2-7-19-13)14(22)16(21)4-8-17-9-5-16;/h2,6-7,17H,3-5,8-12H2,1H3;1H
InChIKeyDBFOLRORZQYJNC-UHFFFAOYSA-N
MW369.85 g/mol
LogP0.82
Rot. Bonds6

About 1-(3-methoxypropyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride

1-(3-methoxypropyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride (PubChem CID 154899443) has the molecular formula C16H24ClN5O3 and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
PubChem CID154899443
Molecular FormulaC16H24ClN5O3
Molecular Weight369.85 g/mol
Exact Mass369.16
IUPAC Name1-(3-methoxypropyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
SMILESCOCCCN1C(=O)N(Cc2ncccn2)C(=O)C12CCNCC2.Cl
InChIInChI=1S/C16H23N5O3.ClH/c1-24-11-3-10-21-15(23)20(12-13-18-6-2-7-19-13)14(22)16(21)4-8-17-9-5-16;/h2,6-7,17H,3-5,8-12H2,1H3;1H
InChIKeyDBFOLRORZQYJNC-UHFFFAOYSA-N
XLogP0.82
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
The IUPAC name of 1-(3-methoxypropyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride (CID 154899443) is 1-(3-methoxypropyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
The canonical SMILES for 1-(3-methoxypropyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride is COCCCN1C(=O)N(Cc2ncccn2)C(=O)C12CCNCC2.Cl.
What is the InChIKey of 1-(3-methoxypropyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
The InChIKey is DBFOLRORZQYJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3.ClH/c1-24-11-3-10-21-15(23)20(12-13-18-6-2-7-19-13)14(22)16(21)4-8-17-9-5-16;/h2,6-7,17H,3-5,8-12H2,1H3;1H.
What are the key properties of 1-(3-methoxypropyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?
1-(3-methoxypropyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride has a molecular weight of 369.85 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride is sourced from PubChem (CID 154899443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).