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

C11H13ClFN3O2 — CID 88589951

IUPAC(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H13ClFN3O2/c12-11-14-5-8(13)9(16-11)15-7-3-1-2-6(4-7)10(17)18/h5-7H,1-4H2,(H,17,18)(H,14,15,16)/t6?,7-/m0/s1
InChIKeyWFQDOCKAWNSSQW-MLWJPKLSSA-N
MW273.69 g/mol
LogP2.32
Rot. Bonds3

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

(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 88589951) has the molecular formula C11H13ClFN3O2 and a molecular weight of 273.69 g/mol. Its IUPAC name is (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID88589951
Molecular FormulaC11H13ClFN3O2
Molecular Weight273.69 g/mol
Exact Mass273.07
IUPAC Name(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H13ClFN3O2/c12-11-14-5-8(13)9(16-11)15-7-3-1-2-6(4-7)10(17)18/h5-7H,1-4H2,(H,17,18)(H,14,15,16)/t6?,7-/m0/s1
InChIKeyWFQDOCKAWNSSQW-MLWJPKLSSA-N
XLogP2.32
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

Bicyclo[2.2.2]aoctane-a2-acarboxylic acid, 3-a[(2-achloro-a5-afluoro-a4-apyrimidinyl)aamino]a-a, (2S,a3S)a-
CID 118085232
N4-(4-carboxycyclohexyl)-2-chloro-5-fluoro-4-pyrimidineamine
CID 22061179
(1S,2R)-2-(2-chloro-5-fluoro-pyrimidin-4-ylamino)cyclopentanecarboxylic acid
CID 57602700
(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
CID 57602704
(1R,3S)-methyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-methylcyclohexanecarboxylate
CID 86667436
ethyl 2-((1S,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-hydroxycyclohexyl)ethanoate
CID 86667446
(1R,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexanecarboxylic acid
CID 86667448
(1R,3S)-ethyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexane-carboxylate
CID 86667449
Methyl 6-((2-chloro-5-fluoropyrimidin-4-yl)amino)spiro[4.5]decane-7-carboxylate
CID 86707195
Methyl (+/-)-3-((2-chloro-5-fluoropyrimidin-4-yl)amino)-3-cyclobutylpropanoate
CID 86714743
Racemic methyl 3-((2-chloro-5-fluoropyrimidin-4-yl)amino)-3-(1-methylcyclobutyl)propanoate
CID 86714765
Racemic ethyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)-3-(1-methylcyclohexyl)propanoate
CID 86714789

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 88589951) is (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is WFQDOCKAWNSSQW-MLWJPKLSSA-N. The full InChI is InChI=1S/C11H13ClFN3O2/c12-11-14-5-8(13)9(16-11)15-7-3-1-2-6(4-7)10(17)18/h5-7H,1-4H2,(H,17,18)(H,14,15,16)/t6?,7-/m0/s1.
What are the key properties of (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 273.69 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 88589951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).