(5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

C14H22N4O2 — CID 97188648

IUPAC(5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCc1cc(N2CCC3(CC2)OCCC[C@@H]3O)nc(N)n1
InChIInChI=1S/C14H22N4O2/c1-10-9-12(17-13(15)16-10)18-6-4-14(5-7-18)11(19)3-2-8-20-14/h9,11,19H,2-8H2,1H3,(H2,15,16,17)/t11-/m0/s1
InChIKeyCRWCSFQXSJUAMK-NSHDSACASA-N
MW278.36 g/mol
LogP0.88
Rot. Bonds1

About (5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

(5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol (PubChem CID 97188648) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol.

Molecular Properties

Compound Name(5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
PubChem CID97188648
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name(5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCc1cc(N2CCC3(CC2)OCCC[C@@H]3O)nc(N)n1
InChIInChI=1S/C14H22N4O2/c1-10-9-12(17-13(15)16-10)18-6-4-14(5-7-18)11(19)3-2-8-20-14/h9,11,19H,2-8H2,1H3,(H2,15,16,17)/t11-/m0/s1
InChIKeyCRWCSFQXSJUAMK-NSHDSACASA-N
XLogP0.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The IUPAC name of (5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol (CID 97188648) is (5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol.
What is the SMILES notation for (5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The canonical SMILES for (5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol is Cc1cc(N2CCC3(CC2)OCCC[C@@H]3O)nc(N)n1.
What is the InChIKey of (5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The InChIKey is CRWCSFQXSJUAMK-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N4O2/c1-10-9-12(17-13(15)16-10)18-6-4-14(5-7-18)11(19)3-2-8-20-14/h9,11,19H,2-8H2,1H3,(H2,15,16,17)/t11-/m0/s1.
What are the key properties of (5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol?
(5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol has a molecular weight of 278.36 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-(2-amino-6-methylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol is sourced from PubChem (CID 97188648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).