(1S,5R,6R)-3-[2-amino-6-(diethylamino)pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol;formic acid

C15H25N5O3 — CID 154921863

IUPAC(1S,5R,6R)-3-[2-amino-6-(diethylamino)pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol;formic acid
SMILESCCN(CC)c1cc(N2C[C@H]3C[C@@H](O)[C@H]3C2)nc(N)n1.O=CO
InChIInChI=1S/C14H23N5O.CH2O2/c1-3-18(4-2)12-6-13(17-14(15)16-12)19-7-9-5-11(20)10(9)8-19;2-1-3/h6,9-11,20H,3-5,7-8H2,1-2H3,(H2,15,16,17);1H,(H,2,3)/t9-,10+,11-;/m1./s1
InChIKeyMYRIBMYKZXHODO-QJQMQQLTSA-N
MW323.40 g/mol
LogP0.42
Rot. Bonds4

About (1S,5R,6R)-3-[2-amino-6-(diethylamino)pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol;formic acid

(1S,5R,6R)-3-[2-amino-6-(diethylamino)pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol;formic acid (PubChem CID 154921863) has the molecular formula C15H25N5O3 and a molecular weight of 323.40 g/mol. Its IUPAC name is (1S,5R,6R)-3-[2-amino-6-(diethylamino)pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol;formic acid.

Molecular Properties

Compound Name(1S,5R,6R)-3-[2-amino-6-(diethylamino)pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol;formic acid
PubChem CID154921863
Molecular FormulaC15H25N5O3
Molecular Weight323.40 g/mol
Exact Mass323.20
IUPAC Name(1S,5R,6R)-3-[2-amino-6-(diethylamino)pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol;formic acid
SMILESCCN(CC)c1cc(N2C[C@H]3C[C@@H](O)[C@H]3C2)nc(N)n1.O=CO
InChIInChI=1S/C14H23N5O.CH2O2/c1-3-18(4-2)12-6-13(17-14(15)16-12)19-7-9-5-11(20)10(9)8-19;2-1-3/h6,9-11,20H,3-5,7-8H2,1-2H3,(H2,15,16,17);1H,(H,2,3)/t9-,10+,11-;/m1./s1
InChIKeyMYRIBMYKZXHODO-QJQMQQLTSA-N
XLogP0.42
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-[2-amino-6-(diethylamino)pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol;formic acid?
The IUPAC name of (1S,5R,6R)-3-[2-amino-6-(diethylamino)pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol;formic acid (CID 154921863) is (1S,5R,6R)-3-[2-amino-6-(diethylamino)pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol;formic acid.
What is the SMILES notation for (1S,5R,6R)-3-[2-amino-6-(diethylamino)pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol;formic acid?
The canonical SMILES for (1S,5R,6R)-3-[2-amino-6-(diethylamino)pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol;formic acid is CCN(CC)c1cc(N2C[C@H]3C[C@@H](O)[C@H]3C2)nc(N)n1.O=CO.
What is the InChIKey of (1S,5R,6R)-3-[2-amino-6-(diethylamino)pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol;formic acid?
The InChIKey is MYRIBMYKZXHODO-QJQMQQLTSA-N. The full InChI is InChI=1S/C14H23N5O.CH2O2/c1-3-18(4-2)12-6-13(17-14(15)16-12)19-7-9-5-11(20)10(9)8-19;2-1-3/h6,9-11,20H,3-5,7-8H2,1-2H3,(H2,15,16,17);1H,(H,2,3)/t9-,10+,11-;/m1./s1.
What are the key properties of (1S,5R,6R)-3-[2-amino-6-(diethylamino)pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol;formic acid?
(1S,5R,6R)-3-[2-amino-6-(diethylamino)pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol;formic acid has a molecular weight of 323.40 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-[2-amino-6-(diethylamino)pyrimidin-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol;formic acid is sourced from PubChem (CID 154921863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).