4-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane

C17H23FN6O — CID 97451012

IUPAC4-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCn1ccnc1CN1CCC2(CC1)CN(c1ncc(F)cn1)CCO2
InChIInChI=1S/C17H23FN6O/c1-22-7-4-19-15(22)12-23-5-2-17(3-6-23)13-24(8-9-25-17)16-20-10-14(18)11-21-16/h4,7,10-11H,2-3,5-6,8-9,12-13H2,1H3
InChIKeyDZYXJDIOBLEDLS-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.22
Rot. Bonds3

About 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane

4-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 97451012) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID97451012
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name4-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCn1ccnc1CN1CCC2(CC1)CN(c1ncc(F)cn1)CCO2
InChIInChI=1S/C17H23FN6O/c1-22-7-4-19-15(22)12-23-5-2-17(3-6-23)13-24(8-9-25-17)16-20-10-14(18)11-21-16/h4,7,10-11H,2-3,5-6,8-9,12-13H2,1H3
InChIKeyDZYXJDIOBLEDLS-UHFFFAOYSA-N
XLogP1.22
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.22
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
N2-[(1s)-1-(5-Fluoropyrimidin-2-Yl)ethyl]-N4-(1-Methylimidazol-4-Yl)-6-Morpholino-1,3,5-Triazine-2,4-Diamine
CID 67300255
3-[(1-Methylimidazol-2-yl)methyl]-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97399490
9-[(1-Methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451085
11-(5-Fluoropyrimidin-2-yl)-2-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 118739193
9-[(1-Methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118745086
N-[(1S)-1-(5-Fluoropyrimidin-2-yl)ethyl]-N'-(1-isopropyl-1H-imidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 44548072
N-(1-Ethyl-1H-imidazol-4-yl)-N'-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 44548236
2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-4-N-(1-propan-2-ylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
CID 67017158
4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-morpholin-4-yl-4-N-(1-propan-2-ylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
CID 154163449
4-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[1-(methoxymethyl)imidazol-4-yl]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 154210786
1-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
CID 50972443

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane (CID 97451012) is 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane is Cn1ccnc1CN1CCC2(CC1)CN(c1ncc(F)cn1)CCO2.
What is the InChIKey of 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is DZYXJDIOBLEDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-22-7-4-19-15(22)12-23-5-2-17(3-6-23)13-24(8-9-25-17)16-20-10-14(18)11-21-16/h4,7,10-11H,2-3,5-6,8-9,12-13H2,1H3.
What are the key properties of 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane?
4-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 346.41 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97451012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).