4-[(1-methylimidazol-2-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane

C17H24N6O — CID 134072498

IUPAC4-[(1-methylimidazol-2-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCn1ccnc1CN1CCOC2(CCCN(c3ncccn3)C2)C1
InChIInChI=1S/C17H24N6O/c1-21-9-7-18-15(21)12-22-10-11-24-17(13-22)4-2-8-23(14-17)16-19-5-3-6-20-16/h3,5-7,9H,2,4,8,10-14H2,1H3
InChIKeyYGRMSDDVDFCBEL-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.08
Rot. Bonds3

About 4-[(1-methylimidazol-2-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane

4-[(1-methylimidazol-2-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane (PubChem CID 134072498) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[(1-methylimidazol-2-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[(1-methylimidazol-2-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
PubChem CID134072498
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name4-[(1-methylimidazol-2-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCn1ccnc1CN1CCOC2(CCCN(c3ncccn3)C2)C1
InChIInChI=1S/C17H24N6O/c1-21-9-7-18-15(21)12-22-10-11-24-17(13-22)4-2-8-23(14-17)16-19-5-3-6-20-16/h3,5-7,9H,2,4,8,10-14H2,1H3
InChIKeyYGRMSDDVDFCBEL-UHFFFAOYSA-N
XLogP1.08
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(2-Methylimidazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine
CID 44158465
4-[Cyclopentyl(pyrimidin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile
CID 155514722
1-(2-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol
CID 50979500
3-[(1-Methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97399490
3-Pyrazin-2-yl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97399491
9-[(1-Methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451085
2-(2-Methyloxan-2-yl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyrimidine
CID 110118027
4-(5-Methylpyrimidin-2-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739020
2-(8-Pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)ethanol
CID 118739115
3-(Methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 118743452
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 118745296
8-Pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118745855

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylimidazol-2-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane?
The IUPAC name of 4-[(1-methylimidazol-2-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane (CID 134072498) is 4-[(1-methylimidazol-2-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-[(1-methylimidazol-2-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for 4-[(1-methylimidazol-2-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane is Cn1ccnc1CN1CCOC2(CCCN(c3ncccn3)C2)C1.
What is the InChIKey of 4-[(1-methylimidazol-2-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane?
The InChIKey is YGRMSDDVDFCBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-21-9-7-18-15(21)12-22-10-11-24-17(13-22)4-2-8-23(14-17)16-19-5-3-6-20-16/h3,5-7,9H,2,4,8,10-14H2,1H3.
What are the key properties of 4-[(1-methylimidazol-2-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane?
4-[(1-methylimidazol-2-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane has a molecular weight of 328.42 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylimidazol-2-yl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 134072498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).