(5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

C19H30N4O2 — CID 97148136

IUPAC(5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCCc1cc(N2CCC3(CC2)OCCC[C@H]3O)nc(N2CCCC2)n1
InChIInChI=1S/C19H30N4O2/c1-2-15-14-17(21-18(20-15)23-9-3-4-10-23)22-11-7-19(8-12-22)16(24)6-5-13-25-19/h14,16,24H,2-13H2,1H3/t16-/m1/s1
InChIKeyIXOFAEJXVDXQCQ-MRXNPFEDSA-N
MW346.48 g/mol
LogP2.15
Rot. Bonds3

About (5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

(5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol (PubChem CID 97148136) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol.

Molecular Properties

Compound Name(5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
PubChem CID97148136
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCCc1cc(N2CCC3(CC2)OCCC[C@H]3O)nc(N2CCCC2)n1
InChIInChI=1S/C19H30N4O2/c1-2-15-14-17(21-18(20-15)23-9-3-4-10-23)22-11-7-19(8-12-22)16(24)6-5-13-25-19/h14,16,24H,2-13H2,1H3/t16-/m1/s1
InChIKeyIXOFAEJXVDXQCQ-MRXNPFEDSA-N
XLogP2.15
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 163306327
(2R,4R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154567287
(5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97188648
9-(4-ethyl-5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72842183
1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]piperidin-4-amine
CID 97281088
(5S)-9-(6-morpholin-4-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97116191
(5S)-9-[(2-ethylpyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 99935784
(2S,4R)-1-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 122565251
1-[(6R)-4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97141817
1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 70762536
4-ethyl-2-piperidin-1-yl-6-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine
CID 72850131
9-[(4-pyrrolidin-1-ylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 110156796

Frequently Asked Questions

What is the IUPAC name of (5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The IUPAC name of (5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol (CID 97148136) is (5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol.
What is the SMILES notation for (5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The canonical SMILES for (5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol is CCc1cc(N2CCC3(CC2)OCCC[C@H]3O)nc(N2CCCC2)n1.
What is the InChIKey of (5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The InChIKey is IXOFAEJXVDXQCQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-2-15-14-17(21-18(20-15)23-9-3-4-10-23)22-11-7-19(8-12-22)16(24)6-5-13-25-19/h14,16,24H,2-13H2,1H3/t16-/m1/s1.
What are the key properties of (5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol?
(5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol has a molecular weight of 346.48 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol is sourced from PubChem (CID 97148136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).