7-(5-methylpyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane

C14H18N6O — CID 134071142

IUPAC7-(5-methylpyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane
SMILESCc1cnc(N2CCC3(CC(n4cnnc4)CO3)C2)nc1
InChIInChI=1S/C14H18N6O/c1-11-5-15-13(16-6-11)19-3-2-14(8-19)4-12(7-21-14)20-9-17-18-10-20/h5-6,9-10,12H,2-4,7-8H2,1H3
InChIKeyCEVKCHBTSOKCPN-UHFFFAOYSA-N
MW286.34 g/mol
LogP0.99
Rot. Bonds2

About 7-(5-methylpyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane

7-(5-methylpyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 134071142) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 7-(5-methylpyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name7-(5-methylpyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane
PubChem CID134071142
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name7-(5-methylpyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane
SMILESCc1cnc(N2CCC3(CC(n4cnnc4)CO3)C2)nc1
InChIInChI=1S/C14H18N6O/c1-11-5-15-13(16-6-11)19-3-2-14(8-19)4-12(7-21-14)20-9-17-18-10-20/h5-6,9-10,12H,2-4,7-8H2,1H3
InChIKeyCEVKCHBTSOKCPN-UHFFFAOYSA-N
XLogP0.99
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-(5-Fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
CID 131662077
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486505
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486507
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778029
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778030
(3R,5R)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
CID 98778217
(3R,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
CID 98778218
(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
CID 124521943
(3S,5R)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
CID 124521944
N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131638379
N-(5-fluoropyrimidin-2-yl)-7-(1,3,4-thiadiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134071130
7-(5-Fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane
CID 134071141

Frequently Asked Questions

What is the IUPAC name of 7-(5-methylpyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of 7-(5-methylpyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane (CID 134071142) is 7-(5-methylpyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for 7-(5-methylpyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for 7-(5-methylpyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane is Cc1cnc(N2CCC3(CC(n4cnnc4)CO3)C2)nc1.
What is the InChIKey of 7-(5-methylpyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is CEVKCHBTSOKCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c1-11-5-15-13(16-6-11)19-3-2-14(8-19)4-12(7-21-14)20-9-17-18-10-20/h5-6,9-10,12H,2-4,7-8H2,1H3.
What are the key properties of 7-(5-methylpyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane?
7-(5-methylpyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 286.34 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methylpyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 134071142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).