4-[(4-methoxypyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

C15H23N3O3 — CID 102628091

IUPAC4-[(4-methoxypyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCOc1ccnc(NC2CCC(C(=O)O)C(C)(C)C2C)n1
InChIInChI=1S/C15H23N3O3/c1-9-11(6-5-10(13(19)20)15(9,2)3)17-14-16-8-7-12(18-14)21-4/h7-11H,5-6H2,1-4H3,(H,19,20)(H,16,17,18)
InChIKeyWCJNFDMOKMUVBW-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.42
Rot. Bonds4

About 4-[(4-methoxypyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-[(4-methoxypyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102628091) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[(4-methoxypyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methoxypyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102628091
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name4-[(4-methoxypyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCOc1ccnc(NC2CCC(C(=O)O)C(C)(C)C2C)n1
InChIInChI=1S/C15H23N3O3/c1-9-11(6-5-10(13(19)20)15(9,2)3)17-14-16-8-7-12(18-14)21-4/h7-11H,5-6H2,1-4H3,(H,19,20)(H,16,17,18)
InChIKeyWCJNFDMOKMUVBW-UHFFFAOYSA-N
XLogP2.42
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxypyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-methoxypyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102628091) is 4-[(4-methoxypyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-methoxypyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-methoxypyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is COc1ccnc(NC2CCC(C(=O)O)C(C)(C)C2C)n1.
What is the InChIKey of 4-[(4-methoxypyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is WCJNFDMOKMUVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-9-11(6-5-10(13(19)20)15(9,2)3)17-14-16-8-7-12(18-14)21-4/h7-11H,5-6H2,1-4H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-[(4-methoxypyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-[(4-methoxypyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxypyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102628091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).