1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid

C14H20ClN3O3 — CID 80746554

IUPAC1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2nc(OC)ncc2Cl)(C(=O)O)CC1
InChIInChI=1S/C14H20ClN3O3/c1-3-9-4-6-14(7-5-9,12(19)20)18-11-10(15)8-16-13(17-11)21-2/h8-9H,3-7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyUOPVUVABOQAFEJ-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.97
Rot. Bonds5

About 1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid

1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 80746554) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID80746554
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2nc(OC)ncc2Cl)(C(=O)O)CC1
InChIInChI=1S/C14H20ClN3O3/c1-3-9-4-6-14(7-5-9,12(19)20)18-11-10(15)8-16-13(17-11)21-2/h8-9H,3-7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyUOPVUVABOQAFEJ-UHFFFAOYSA-N
XLogP2.97
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83214598
5-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-2-methoxypyrimidin-4-amine
CID 103837643
4-ethyl-1-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 113432061
4-ethyl-1-[(2-oxo-1H-pyrazin-3-yl)amino]cyclohexane-1-carboxylic acid
CID 114570455
2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid
CID 80758793
1-[(4,6-dimethylpyrimidin-2-yl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61292663
2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethanol
CID 80758347
5-chloro-N-(2-cyclobutylethyl)-2-methoxypyrimidin-4-amine
CID 115733688
4-ethyl-1-[(2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 55112955
4-ethyl-1-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 65270815
1-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cycloheptan-1-ol
CID 80757941
methyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate
CID 80753174

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid (CID 80746554) is 1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(Nc2nc(OC)ncc2Cl)(C(=O)O)CC1.
What is the InChIKey of 1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is UOPVUVABOQAFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-3-9-4-6-14(7-5-9,12(19)20)18-11-10(15)8-16-13(17-11)21-2/h8-9H,3-7H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid?
1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 313.79 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 80746554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).