2-[1-[[(5-fluoropyrimidin-2-yl)amino]methyl]cyclohexyl]acetic acid

C13H18FN3O2 — CID 104605887

IUPAC2-[1-[[(5-fluoropyrimidin-2-yl)amino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNc2ncc(F)cn2)CCCCC1
InChIInChI=1S/C13H18FN3O2/c14-10-7-15-12(16-8-10)17-9-13(6-11(18)19)4-2-1-3-5-13/h7-8H,1-6,9H2,(H,18,19)(H,15,16,17)
InChIKeyCEPUKZQDVVWPCR-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.45
Rot. Bonds5

About 2-[1-[[(5-fluoropyrimidin-2-yl)amino]methyl]cyclohexyl]acetic acid

2-[1-[[(5-fluoropyrimidin-2-yl)amino]methyl]cyclohexyl]acetic acid (PubChem CID 104605887) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[1-[[(5-fluoropyrimidin-2-yl)amino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(5-fluoropyrimidin-2-yl)amino]methyl]cyclohexyl]acetic acid
PubChem CID104605887
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name2-[1-[[(5-fluoropyrimidin-2-yl)amino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNc2ncc(F)cn2)CCCCC1
InChIInChI=1S/C13H18FN3O2/c14-10-7-15-12(16-8-10)17-9-13(6-11(18)19)4-2-1-3-5-13/h7-8H,1-6,9H2,(H,18,19)(H,15,16,17)
InChIKeyCEPUKZQDVVWPCR-UHFFFAOYSA-N
XLogP2.45
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

(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
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
methyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylate
CID 88589843
(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 88589855
(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 88589951
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid
CID 89401843
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoic acid
CID 89401934
2-[3-[[(2-Chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid
CID 91387208
trans-methyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-ethylcyclohexane-1-carboxylate
CID 130398353
6-[3-[(5-Fluoropyrimidin-2-yl)oxymethyl]-1-bicyclo[1.1.1]pentanyl]hexanoic acid
CID 135383133

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(5-fluoropyrimidin-2-yl)amino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[(5-fluoropyrimidin-2-yl)amino]methyl]cyclohexyl]acetic acid (CID 104605887) is 2-[1-[[(5-fluoropyrimidin-2-yl)amino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[(5-fluoropyrimidin-2-yl)amino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[(5-fluoropyrimidin-2-yl)amino]methyl]cyclohexyl]acetic acid is O=C(O)CC1(CNc2ncc(F)cn2)CCCCC1.
What is the InChIKey of 2-[1-[[(5-fluoropyrimidin-2-yl)amino]methyl]cyclohexyl]acetic acid?
The InChIKey is CEPUKZQDVVWPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c14-10-7-15-12(16-8-10)17-9-13(6-11(18)19)4-2-1-3-5-13/h7-8H,1-6,9H2,(H,18,19)(H,15,16,17).
What are the key properties of 2-[1-[[(5-fluoropyrimidin-2-yl)amino]methyl]cyclohexyl]acetic acid?
2-[1-[[(5-fluoropyrimidin-2-yl)amino]methyl]cyclohexyl]acetic acid has a molecular weight of 267.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(5-fluoropyrimidin-2-yl)amino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 104605887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).