(4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane

C16H25N3O2 — CID 98776855

IUPAC(4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
SMILESCCc1cnc(N2CCO[C@]3(CCC[C@H]3COC)C2)nc1
InChIInChI=1S/C16H25N3O2/c1-3-13-9-17-15(18-10-13)19-7-8-21-16(12-19)6-4-5-14(16)11-20-2/h9-10,14H,3-8,11-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyLDMWFYMJXJZMCD-GOEBONIOSA-N
MW291.40 g/mol
LogP2.06
Rot. Bonds4

About (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane

(4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane (PubChem CID 98776855) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
PubChem CID98776855
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name(4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
SMILESCCc1cnc(N2CCO[C@]3(CCC[C@H]3COC)C2)nc1
InChIInChI=1S/C16H25N3O2/c1-3-13-9-17-15(18-10-13)19-7-8-21-16(12-19)6-4-5-14(16)11-20-2/h9-10,14H,3-8,11-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyLDMWFYMJXJZMCD-GOEBONIOSA-N
XLogP2.06
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R)-4-(methoxymethyl)-9-pyridin-2-yl-6-oxa-9-azaspiro[4.5]decane
CID 97452416
(4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155831407
(6R)-4-(5-ethylpyrimidin-2-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492146
(4S,5S)-9-(5-fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97451848
(6R)-4-(5-ethylpyrimidin-2-yl)-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97396496
(4S,5R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97452413
(4R,5R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97451713
[(4S,5R)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]-pyridin-3-ylmethanone
CID 97452420
(4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
CID 97375124
[(4S,5R)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 98776933
[(4S,5S)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131683793
9-(5-ethylpyrimidin-2-yl)-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97450937

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane (CID 98776855) is (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane is CCc1cnc(N2CCO[C@]3(CCC[C@H]3COC)C2)nc1.
What is the InChIKey of (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane?
The InChIKey is LDMWFYMJXJZMCD-GOEBONIOSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-13-9-17-15(18-10-13)19-7-8-21-16(12-19)6-4-5-14(16)11-20-2/h9-10,14H,3-8,11-12H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane?
(4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane has a molecular weight of 291.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-9-(5-ethylpyrimidin-2-yl)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 98776855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).