2-(3-hydroxypropyl)-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C17H26N4O2 — CID 70775060

IUPAC2-(3-hydroxypropyl)-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3ncccn3)CC2)CN1CCCO
InChIInChI=1S/C17H26N4O2/c22-12-2-9-21-14-17(4-3-16(21)23)5-10-20(11-6-17)13-15-18-7-1-8-19-15/h1,7-8,22H,2-6,9-14H2
InChIKeyNMNVNXRTNQAORE-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.06
Rot. Bonds5

About 2-(3-hydroxypropyl)-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

2-(3-hydroxypropyl)-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70775060) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70775060
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name2-(3-hydroxypropyl)-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3ncccn3)CC2)CN1CCCO
InChIInChI=1S/C17H26N4O2/c22-12-2-9-21-14-17(4-3-16(21)23)5-10-20(11-6-17)13-15-18-7-1-8-19-15/h1,7-8,22H,2-6,9-14H2
InChIKeyNMNVNXRTNQAORE-UHFFFAOYSA-N
XLogP1.06
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-hydroxypropyl)-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70775060) is 2-(3-hydroxypropyl)-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-hydroxypropyl)-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-hydroxypropyl)-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(Cc3ncccn3)CC2)CN1CCCO.
What is the InChIKey of 2-(3-hydroxypropyl)-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is NMNVNXRTNQAORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c22-12-2-9-21-14-17(4-3-16(21)23)5-10-20(11-6-17)13-15-18-7-1-8-19-15/h1,7-8,22H,2-6,9-14H2.
What are the key properties of 2-(3-hydroxypropyl)-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-(3-hydroxypropyl)-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 318.42 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70775060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).