3-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane

C18H26N6O — CID 97399490

IUPAC3-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
SMILESCn1ccnc1CN1CCC2(CC1)COCCN(c1ncccn1)C2
InChIInChI=1S/C18H26N6O/c1-22-10-7-19-16(22)13-23-8-3-18(4-9-23)14-24(11-12-25-15-18)17-20-5-2-6-21-17/h2,5-7,10H,3-4,8-9,11-15H2,1H3
InChIKeyZEKJADDLQAYUFH-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.33
Rot. Bonds3

About 3-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane

3-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane (PubChem CID 97399490) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 3-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name3-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
PubChem CID97399490
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name3-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
SMILESCn1ccnc1CN1CCC2(CC1)COCCN(c1ncccn1)C2
InChIInChI=1S/C18H26N6O/c1-22-10-7-19-16(22)13-23-8-3-18(4-9-23)14-24(11-12-25-15-18)17-20-5-2-6-21-17/h2,5-7,10H,3-4,8-9,11-15H2,1H3
InChIKeyZEKJADDLQAYUFH-UHFFFAOYSA-N
XLogP1.33
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane?
The IUPAC name of 3-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane (CID 97399490) is 3-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane.
What is the SMILES notation for 3-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane?
The canonical SMILES for 3-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane is Cn1ccnc1CN1CCC2(CC1)COCCN(c1ncccn1)C2.
What is the InChIKey of 3-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane?
The InChIKey is ZEKJADDLQAYUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-22-10-7-19-16(22)13-23-8-3-18(4-9-23)14-24(11-12-25-15-18)17-20-5-2-6-21-17/h2,5-7,10H,3-4,8-9,11-15H2,1H3.
What are the key properties of 3-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane?
3-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane has a molecular weight of 342.45 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane is sourced from PubChem (CID 97399490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).