3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-ylamino)propanoic acid

C12H17N3O2 — CID 83841936

IUPAC3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-ylamino)propanoic acid
SMILESO=C(O)CCNc1ncc2c(n1)CCCCC2
InChIInChI=1S/C12H17N3O2/c16-11(17)6-7-13-12-14-8-9-4-2-1-3-5-10(9)15-12/h8H,1-7H2,(H,16,17)(H,13,14,15)
InChIKeyGJPXHDHXGJBVAI-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.63
Rot. Bonds4

About 3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-ylamino)propanoic acid

3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-ylamino)propanoic acid (PubChem CID 83841936) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-ylamino)propanoic acid
PubChem CID83841936
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-ylamino)propanoic acid
SMILESO=C(O)CCNc1ncc2c(n1)CCCCC2
InChIInChI=1S/C12H17N3O2/c16-11(17)6-7-13-12-14-8-9-4-2-1-3-5-10(9)15-12/h8H,1-7H2,(H,16,17)(H,13,14,15)
InChIKeyGJPXHDHXGJBVAI-UHFFFAOYSA-N
XLogP1.63
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-ylamino)propanoic acid?
The IUPAC name of 3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-ylamino)propanoic acid (CID 83841936) is 3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-ylamino)propanoic acid.
What is the SMILES notation for 3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-ylamino)propanoic acid?
The canonical SMILES for 3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-ylamino)propanoic acid is O=C(O)CCNc1ncc2c(n1)CCCCC2.
What is the InChIKey of 3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-ylamino)propanoic acid?
The InChIKey is GJPXHDHXGJBVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-11(17)6-7-13-12-14-8-9-4-2-1-3-5-10(9)15-12/h8H,1-7H2,(H,16,17)(H,13,14,15).
What are the key properties of 3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-ylamino)propanoic acid?
3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-ylamino)propanoic acid has a molecular weight of 235.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-ylamino)propanoic acid is sourced from PubChem (CID 83841936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).