2-cyclohexyl-2-(pyrimidin-2-ylamino)acetic acid

C12H17N3O2 — CID 54902056

IUPAC2-cyclohexyl-2-(pyrimidin-2-ylamino)acetic acid
SMILESO=C(O)C(Nc1ncccn1)C1CCCCC1
InChIInChI=1S/C12H17N3O2/c16-11(17)10(9-5-2-1-3-6-9)15-12-13-7-4-8-14-12/h4,7-10H,1-3,5-6H2,(H,16,17)(H,13,14,15)
InChIKeyXJHDYHYEXLNZPH-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.92
Rot. Bonds4

About 2-cyclohexyl-2-(pyrimidin-2-ylamino)acetic acid

2-cyclohexyl-2-(pyrimidin-2-ylamino)acetic acid (PubChem CID 54902056) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-cyclohexyl-2-(pyrimidin-2-ylamino)acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-(pyrimidin-2-ylamino)acetic acid
PubChem CID54902056
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-cyclohexyl-2-(pyrimidin-2-ylamino)acetic acid
SMILESO=C(O)C(Nc1ncccn1)C1CCCCC1
InChIInChI=1S/C12H17N3O2/c16-11(17)10(9-5-2-1-3-6-9)15-12-13-7-4-8-14-12/h4,7-10H,1-3,5-6H2,(H,16,17)(H,13,14,15)
InChIKeyXJHDYHYEXLNZPH-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(pyrimidin-2-ylamino)acetic acid?
The IUPAC name of 2-cyclohexyl-2-(pyrimidin-2-ylamino)acetic acid (CID 54902056) is 2-cyclohexyl-2-(pyrimidin-2-ylamino)acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-(pyrimidin-2-ylamino)acetic acid?
The canonical SMILES for 2-cyclohexyl-2-(pyrimidin-2-ylamino)acetic acid is O=C(O)C(Nc1ncccn1)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-(pyrimidin-2-ylamino)acetic acid?
The InChIKey is XJHDYHYEXLNZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-11(17)10(9-5-2-1-3-6-9)15-12-13-7-4-8-14-12/h4,7-10H,1-3,5-6H2,(H,16,17)(H,13,14,15).
What are the key properties of 2-cyclohexyl-2-(pyrimidin-2-ylamino)acetic acid?
2-cyclohexyl-2-(pyrimidin-2-ylamino)acetic acid has a molecular weight of 235.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(pyrimidin-2-ylamino)acetic acid is sourced from PubChem (CID 54902056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).