2-[3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid

C13H17ClFN3O2 — CID 91387208

IUPAC2-[3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCCC(CNc2nc(Cl)ncc2F)C1
InChIInChI=1S/C13H17ClFN3O2/c14-13-17-7-10(15)12(18-13)16-6-9-3-1-2-8(4-9)5-11(19)20/h7-9H,1-6H2,(H,19,20)(H,16,17,18)
InChIKeyOPOIXGXUIBBWOT-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.96
Rot. Bonds5

About 2-[3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid

2-[3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid (PubChem CID 91387208) has the molecular formula C13H17ClFN3O2 and a molecular weight of 301.75 g/mol. Its IUPAC name is 2-[3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid
PubChem CID91387208
Molecular FormulaC13H17ClFN3O2
Molecular Weight301.75 g/mol
Exact Mass301.10
IUPAC Name2-[3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCCC(CNc2nc(Cl)ncc2F)C1
InChIInChI=1S/C13H17ClFN3O2/c14-13-17-7-10(15)12(18-13)16-6-9-3-1-2-8(4-9)5-11(19)20/h7-9H,1-6H2,(H,19,20)(H,16,17,18)
InChIKeyOPOIXGXUIBBWOT-UHFFFAOYSA-N
XLogP2.96
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

methyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 134361425
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
(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 ethyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)-3-(1-methylcyclohexyl)propanoate
CID 86714789
Methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate
CID 87338897
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 87339029

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid (CID 91387208) is 2-[3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid is O=C(O)CC1CCCC(CNc2nc(Cl)ncc2F)C1.
What is the InChIKey of 2-[3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid?
The InChIKey is OPOIXGXUIBBWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O2/c14-13-17-7-10(15)12(18-13)16-6-9-3-1-2-8(4-9)5-11(19)20/h7-9H,1-6H2,(H,19,20)(H,16,17,18).
What are the key properties of 2-[3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid?
2-[3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid has a molecular weight of 301.75 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 91387208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).