4-(3-tricyclo[3.2.1.02,4]octanylamino)pyrimidine-5-carboxylic acid

C13H15N3O2 — CID 114214807

IUPAC4-(3-tricyclo[3.2.1.02,4]octanylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1NC1C2C3CCC(C3)C12
InChIInChI=1S/C13H15N3O2/c17-13(18)8-4-14-5-15-12(8)16-11-9-6-1-2-7(3-6)10(9)11/h4-7,9-11H,1-3H2,(H,17,18)(H,14,15,16)
InChIKeyNQMPIAOZLUKTLW-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.63
Rot. Bonds3

About 4-(3-tricyclo[3.2.1.02,4]octanylamino)pyrimidine-5-carboxylic acid

4-(3-tricyclo[3.2.1.02,4]octanylamino)pyrimidine-5-carboxylic acid (PubChem CID 114214807) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(3-tricyclo[3.2.1.02,4]octanylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-tricyclo[3.2.1.02,4]octanylamino)pyrimidine-5-carboxylic acid
PubChem CID114214807
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-(3-tricyclo[3.2.1.02,4]octanylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1NC1C2C3CCC(C3)C12
InChIInChI=1S/C13H15N3O2/c17-13(18)8-4-14-5-15-12(8)16-11-9-6-1-2-7(3-6)10(9)11/h4-7,9-11H,1-3H2,(H,17,18)(H,14,15,16)
InChIKeyNQMPIAOZLUKTLW-UHFFFAOYSA-N
XLogP1.63
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tricyclo[3.2.1.02,4]octanylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-tricyclo[3.2.1.02,4]octanylamino)pyrimidine-5-carboxylic acid (CID 114214807) is 4-(3-tricyclo[3.2.1.02,4]octanylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-tricyclo[3.2.1.02,4]octanylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-tricyclo[3.2.1.02,4]octanylamino)pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1NC1C2C3CCC(C3)C12.
What is the InChIKey of 4-(3-tricyclo[3.2.1.02,4]octanylamino)pyrimidine-5-carboxylic acid?
The InChIKey is NQMPIAOZLUKTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c17-13(18)8-4-14-5-15-12(8)16-11-9-6-1-2-7(3-6)10(9)11/h4-7,9-11H,1-3H2,(H,17,18)(H,14,15,16).
What are the key properties of 4-(3-tricyclo[3.2.1.02,4]octanylamino)pyrimidine-5-carboxylic acid?
4-(3-tricyclo[3.2.1.02,4]octanylamino)pyrimidine-5-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tricyclo[3.2.1.02,4]octanylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 114214807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).