(1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol

C14H22N4O2 — CID 72923080

IUPAC(1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol
SMILESCNc1cc(C)nc(N2CCC3(CC2)[C@H](O)C[C@@H]3O)n1
InChIInChI=1S/C14H22N4O2/c1-9-7-12(15-2)17-13(16-9)18-5-3-14(4-6-18)10(19)8-11(14)20/h7,10-11,19-20H,3-6,8H2,1-2H3,(H,15,16,17)/t10-,11+
InChIKeySMCVFBSYTFRZLV-PHIMTYICSA-N
MW278.36 g/mol
LogP0.54
Rot. Bonds2

About (1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol

(1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol (PubChem CID 72923080) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol.

Molecular Properties

Compound Name(1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol
PubChem CID72923080
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name(1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol
SMILESCNc1cc(C)nc(N2CCC3(CC2)[C@H](O)C[C@@H]3O)n1
InChIInChI=1S/C14H22N4O2/c1-9-7-12(15-2)17-13(16-9)18-5-3-14(4-6-18)10(19)8-11(14)20/h7,10-11,19-20H,3-6,8H2,1-2H3,(H,15,16,17)/t10-,11+
InChIKeySMCVFBSYTFRZLV-PHIMTYICSA-N
XLogP0.54
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol?
The IUPAC name of (1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol (CID 72923080) is (1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol.
What is the SMILES notation for (1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol?
The canonical SMILES for (1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol is CNc1cc(C)nc(N2CCC3(CC2)[C@H](O)C[C@@H]3O)n1.
What is the InChIKey of (1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol?
The InChIKey is SMCVFBSYTFRZLV-PHIMTYICSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-9-7-12(15-2)17-13(16-9)18-5-3-14(4-6-18)10(19)8-11(14)20/h7,10-11,19-20H,3-6,8H2,1-2H3,(H,15,16,17)/t10-,11+.
What are the key properties of (1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol?
(1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol has a molecular weight of 278.36 g/mol, XLogP of 0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol is sourced from PubChem (CID 72923080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).