1-methyl-3-[(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]urea

C16H25N5O2 — CID 118740813

IUPAC1-methyl-3-[(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]urea
SMILESCNC(=O)NCC1CCC2(CCN(c3ncccn3)CC2)CO1
InChIInChI=1S/C16H25N5O2/c1-17-15(22)20-11-13-3-4-16(12-23-13)5-9-21(10-6-16)14-18-7-2-8-19-14/h2,7-8,13H,3-6,9-12H2,1H3,(H2,17,20,22)
InChIKeyDHGQGIPIERVMLI-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.17
Rot. Bonds3

About 1-methyl-3-[(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]urea

1-methyl-3-[(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]urea (PubChem CID 118740813) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-methyl-3-[(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]urea
PubChem CID118740813
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name1-methyl-3-[(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]urea
SMILESCNC(=O)NCC1CCC2(CCN(c3ncccn3)CC2)CO1
InChIInChI=1S/C16H25N5O2/c1-17-15(22)20-11-13-3-4-16(12-23-13)5-9-21(10-6-16)14-18-7-2-8-19-14/h2,7-8,13H,3-6,9-12H2,1H3,(H2,17,20,22)
InChIKeyDHGQGIPIERVMLI-UHFFFAOYSA-N
XLogP1.17
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]urea?
The IUPAC name of 1-methyl-3-[(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]urea (CID 118740813) is 1-methyl-3-[(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-[(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]urea is CNC(=O)NCC1CCC2(CCN(c3ncccn3)CC2)CO1.
What is the InChIKey of 1-methyl-3-[(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]urea?
The InChIKey is DHGQGIPIERVMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-17-15(22)20-11-13-3-4-16(12-23-13)5-9-21(10-6-16)14-18-7-2-8-19-14/h2,7-8,13H,3-6,9-12H2,1H3,(H2,17,20,22).
What are the key properties of 1-methyl-3-[(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]urea?
1-methyl-3-[(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]urea has a molecular weight of 319.41 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]urea is sourced from PubChem (CID 118740813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).