4-(pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid

C11H15N3O2 — CID 61253747

IUPAC4-(pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccncn2)CC1
InChIInChI=1S/C11H15N3O2/c15-11(16)8-1-3-9(4-2-8)14-10-5-6-12-7-13-10/h5-9H,1-4H2,(H,15,16)(H,12,13,14)
InChIKeyMGCRJJATYVZZCO-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.53
Rot. Bonds3

About 4-(pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid

4-(pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 61253747) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid
PubChem CID61253747
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name4-(pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccncn2)CC1
InChIInChI=1S/C11H15N3O2/c15-11(16)8-1-3-9(4-2-8)14-10-5-6-12-7-13-10/h5-9H,1-4H2,(H,15,16)(H,12,13,14)
InChIKeyMGCRJJATYVZZCO-UHFFFAOYSA-N
XLogP1.53
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid (CID 61253747) is 4-(pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2ccncn2)CC1.
What is the InChIKey of 4-(pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is MGCRJJATYVZZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c15-11(16)8-1-3-9(4-2-8)14-10-5-6-12-7-13-10/h5-9H,1-4H2,(H,15,16)(H,12,13,14).
What are the key properties of 4-(pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid?
4-(pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61253747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).