4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid

C13H18FN3O2 — CID 113432061

IUPAC4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2ncc(F)cn2)(C(=O)O)CC1
InChIInChI=1S/C13H18FN3O2/c1-2-9-3-5-13(6-4-9,11(18)19)17-12-15-7-10(14)8-16-12/h7-9H,2-6H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyPFZVJOXOKYHPNB-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.45
Rot. Bonds4

About 4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid

4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 113432061) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID113432061
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2ncc(F)cn2)(C(=O)O)CC1
InChIInChI=1S/C13H18FN3O2/c1-2-9-3-5-13(6-4-9,11(18)19)17-12-15-7-10(14)8-16-12/h7-9H,2-6H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyPFZVJOXOKYHPNB-UHFFFAOYSA-N
XLogP2.45
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4,6-dimethylpyrimidin-2-yl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61292663
4-ethyl-1-(2-fluoroanilino)cyclohexane-1-carboxylic acid
CID 60993612
4-ethyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
CID 60992420
4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 55112955
4-ethyl-1-[(2-oxo-1H-pyrazin-3-yl)amino]cyclohexane-1-carboxylic acid
CID 114570455
1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 80746554
1-[(2,6-dimethylpyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61292857
4-ethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid
CID 65209360
4-ethyl-1-[(6-methylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43341548
1-(carbamoylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 43163266
N-(1-carbamothioyl-4-ethylcyclohexyl)-5-fluoropyridine-2-carboxamide
CID 104638557
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid (CID 113432061) is 4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid is CCC1CCC(Nc2ncc(F)cn2)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is PFZVJOXOKYHPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-2-9-3-5-13(6-4-9,11(18)19)17-12-15-7-10(14)8-16-12/h7-9H,2-6H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid?
4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 267.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113432061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).