1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid

C14H21N3O3 — CID 115974051

IUPAC1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCCOc1ccnc(NC2(C(=O)O)CCCC(C)C2)n1
InChIInChI=1S/C14H21N3O3/c1-3-20-11-6-8-15-13(16-11)17-14(12(18)19)7-4-5-10(2)9-14/h6,8,10H,3-5,7,9H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyIURCBZCCFYXOOY-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.32
Rot. Bonds5

About 1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid

1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 115974051) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID115974051
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCCOc1ccnc(NC2(C(=O)O)CCCC(C)C2)n1
InChIInChI=1S/C14H21N3O3/c1-3-20-11-6-8-15-13(16-11)17-14(12(18)19)7-4-5-10(2)9-14/h6,8,10H,3-5,7,9H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyIURCBZCCFYXOOY-UHFFFAOYSA-N
XLogP2.32
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[(6-propoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 66333387
[3-methyl-1-[(4-propan-2-yloxypyrimidin-2-yl)amino]cyclohexyl]methanol
CID 115974965
2-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 112636132
1-[(4-carbamoyl-2-pyridinyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61292222
3-[(4-ethoxypyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 112636158
3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid
CID 112636256
N-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine
CID 112639280
1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid
CID 60991952
1-[(6-carbamoyl-2-pyridinyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 64587554
3-methyl-1-[(2-methylpyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 106752561
N-cycloheptyl-4-ethoxypyrimidin-2-amine
CID 112636626
2-[(4-ethoxypyrimidin-2-yl)amino]acetic acid
CID 112635975

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid (CID 115974051) is 1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid is CCOc1ccnc(NC2(C(=O)O)CCCC(C)C2)n1.
What is the InChIKey of 1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is IURCBZCCFYXOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-20-11-6-8-15-13(16-11)17-14(12(18)19)7-4-5-10(2)9-14/h6,8,10H,3-5,7,9H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid?
1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 115974051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).