1-[(5-fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid

C12H16FN3O2 — CID 104605882

IUPAC1-[(5-fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(Nc2ncc(F)cn2)(C(=O)O)C1
InChIInChI=1S/C12H16FN3O2/c1-8-3-2-4-12(5-8,10(17)18)16-11-14-6-9(13)7-15-11/h6-8H,2-5H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyCWLJQJJKIWSLPQ-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.06
Rot. Bonds3

About 1-[(5-fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid

1-[(5-fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 104605882) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 1-[(5-fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID104605882
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name1-[(5-fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(Nc2ncc(F)cn2)(C(=O)O)C1
InChIInChI=1S/C12H16FN3O2/c1-8-3-2-4-12(5-8,10(17)18)16-11-14-6-9(13)7-15-11/h6-8H,2-5H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyCWLJQJJKIWSLPQ-UHFFFAOYSA-N
XLogP2.06
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexanecarboxylic acid
CID 86667448
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 87339029
(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-methylcyclohexyl)propanoic acid
CID 89401934
2-[3-[[(2-Chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid
CID 91387208
1-[(5-Fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
CID 143149941
3-[(5-Fluoro-2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 144401663
2-Amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid
CID 174212125
3-Methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 64584094
4-[(5-Fluoropyrimidin-2-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102628065
7-[(5-Fluoropyrimidin-2-yl)amino]heptanoic acid
CID 104605843

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid (CID 104605882) is 1-[(5-fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(Nc2ncc(F)cn2)(C(=O)O)C1.
What is the InChIKey of 1-[(5-fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is CWLJQJJKIWSLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-8-3-2-4-12(5-8,10(17)18)16-11-14-6-9(13)7-15-11/h6-8H,2-5H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 1-[(5-fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid?
1-[(5-fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoropyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 104605882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).