N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyrimidine-2-carboxamide

C11H13ClN4O2 — CID 23598721

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyrimidine-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ncc(O)c(Cl)n1
InChIInChI=1S/C11H13ClN4O2/c12-9-8(17)4-13-10(16-9)11(18)15-7-3-5-1-2-6(7)14-5/h4-7,14,17H,1-3H2,(H,15,18)/t5-,6+,7-/m1/s1
InChIKeyAEZKKGMGMOVFRD-DSYKOEDSSA-N
MW268.70 g/mol
LogP0.46
Rot. Bonds2

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyrimidine-2-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyrimidine-2-carboxamide (PubChem CID 23598721) has the molecular formula C11H13ClN4O2 and a molecular weight of 268.70 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyrimidine-2-carboxamide
PubChem CID23598721
Molecular FormulaC11H13ClN4O2
Molecular Weight268.70 g/mol
Exact Mass268.07
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyrimidine-2-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ncc(O)c(Cl)n1
InChIInChI=1S/C11H13ClN4O2/c12-9-8(17)4-13-10(16-9)11(18)15-7-3-5-1-2-6(7)14-5/h4-7,14,17H,1-3H2,(H,15,18)/t5-,6+,7-/m1/s1
InChIKeyAEZKKGMGMOVFRD-DSYKOEDSSA-N
XLogP0.46
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyrimidine-2-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyrimidine-2-carboxamide (CID 23598721) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyrimidine-2-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyrimidine-2-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyrimidine-2-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ncc(O)c(Cl)n1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyrimidine-2-carboxamide?
The InChIKey is AEZKKGMGMOVFRD-DSYKOEDSSA-N. The full InChI is InChI=1S/C11H13ClN4O2/c12-9-8(17)4-13-10(16-9)11(18)15-7-3-5-1-2-6(7)14-5/h4-7,14,17H,1-3H2,(H,15,18)/t5-,6+,7-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyrimidine-2-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyrimidine-2-carboxamide has a molecular weight of 268.70 g/mol, XLogP of 0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyrimidine-2-carboxamide is sourced from PubChem (CID 23598721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).