4-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

C14H20FN3O2 — CID 102628065

IUPAC4-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(Nc2ncc(F)cn2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C14H20FN3O2/c1-8-11(18-13-16-6-9(15)7-17-13)5-4-10(12(19)20)14(8,2)3/h6-8,10-11H,4-5H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyNXZCIGKVLYKHHW-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.55
Rot. Bonds3

About 4-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102628065) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102628065
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name4-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(Nc2ncc(F)cn2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C14H20FN3O2/c1-8-11(18-13-16-6-9(15)7-17-13)5-4-10(12(19)20)14(8,2)3/h6-8,10-11H,4-5H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyNXZCIGKVLYKHHW-UHFFFAOYSA-N
XLogP2.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N4-(4-carboxycyclohexyl)-2-chloro-5-fluoro-4-pyrimidineamine
CID 22061179
7-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid
CID 88537676
Ethyl 2-((1S,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-hydroxycyclohexyl)propanoate
CID 88548669
ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate
CID 88548670
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoic acid
CID 89401934
Ethyl 2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate
CID 91254105
[3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium
CID 149391452
4-[(5-Fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 104605860
1-[(5-Fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 104605882
2-[1-[[(5-Fluoropyrimidin-2-yl)amino]methyl]cyclohexyl]acetic acid
CID 104605887
3-[(5-Fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 104605911
4-[2-[(5-Fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid
CID 104605929

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102628065) is 4-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC1C(Nc2ncc(F)cn2)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 4-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is NXZCIGKVLYKHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-8-11(18-13-16-6-9(15)7-17-13)5-4-10(12(19)20)14(8,2)3/h6-8,10-11H,4-5H2,1-3H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102628065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).