3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylic acid

C12H15ClFN3O3 — CID 141284485

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC(Nc2nc(Cl)ncc2F)C1O
InChIInChI=1S/C12H15ClFN3O3/c1-12(10(19)20)4-2-3-7(8(12)18)16-9-6(14)5-15-11(13)17-9/h5,7-8,18H,2-4H2,1H3,(H,19,20)(H,15,16,17)
InChIKeyYDNBKZIEXMWHFE-UHFFFAOYSA-N
MW303.72 g/mol
LogP1.69
Rot. Bonds3

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylic acid

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylic acid (PubChem CID 141284485) has the molecular formula C12H15ClFN3O3 and a molecular weight of 303.72 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylic acid
PubChem CID141284485
Molecular FormulaC12H15ClFN3O3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC(Nc2nc(Cl)ncc2F)C1O
InChIInChI=1S/C12H15ClFN3O3/c1-12(10(19)20)4-2-3-7(8(12)18)16-9-6(14)5-15-11(13)17-9/h5,7-8,18H,2-4H2,1H3,(H,19,20)(H,15,16,17)
InChIKeyYDNBKZIEXMWHFE-UHFFFAOYSA-N
XLogP1.69
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylic acid (CID 141284485) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCC(Nc2nc(Cl)ncc2F)C1O.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is YDNBKZIEXMWHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O3/c1-12(10(19)20)4-2-3-7(8(12)18)16-9-6(14)5-15-11(13)17-9/h5,7-8,18H,2-4H2,1H3,(H,19,20)(H,15,16,17).
What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylic acid?
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 303.72 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 141284485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).