1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclobutane-1-carboxylic acid

C13H19N3O3 — CID 112636230

IUPAC1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCCCOc1ccnc(NCC2(C(=O)O)CCC2)n1
InChIInChI=1S/C13H19N3O3/c1-2-8-19-10-4-7-14-12(16-10)15-9-13(11(17)18)5-3-6-13/h4,7H,2-3,5-6,8-9H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyMYXASHOOOZZYHB-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.93
Rot. Bonds7

About 1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 112636230) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID112636230
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCCCOc1ccnc(NCC2(C(=O)O)CCC2)n1
InChIInChI=1S/C13H19N3O3/c1-2-8-19-10-4-7-14-12(16-10)15-9-13(11(17)18)5-3-6-13/h4,7H,2-3,5-6,8-9H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyMYXASHOOOZZYHB-UHFFFAOYSA-N
XLogP1.93
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(aminomethyl)cyclohexyl]methyl]-4-propoxypyrimidin-2-amine
CID 103970456
4-methyl-1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclohexan-1-ol
CID 115975138
1-[[(6-propoxypyrazin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436121
N-[(2-methyloxolan-2-yl)methyl]-4-propoxypyrimidin-2-amine
CID 112638214
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-propoxypyrimidin-2-amine
CID 107164370
[1-[(4-propoxypyrimidin-2-yl)amino]cyclohexyl]methanol
CID 112637519
2-methyl-5-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 104683082
N-(3-methylbut-2-enyl)-4-propoxypyrimidin-2-amine
CID 106191641
N-[(5-ethylthiophen-2-yl)methyl]-4-propoxypyrimidin-2-amine
CID 106013343
3-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 112636245
methyl 3-hydroxy-2-[(4-propoxypyrimidin-2-yl)amino]propanoate
CID 112638932
3-methyl-3-[(4-propoxypyrimidin-2-yl)amino]butanamide
CID 106097009

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclobutane-1-carboxylic acid (CID 112636230) is 1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclobutane-1-carboxylic acid is CCCOc1ccnc(NCC2(C(=O)O)CCC2)n1.
What is the InChIKey of 1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is MYXASHOOOZZYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-8-19-10-4-7-14-12(16-10)15-9-13(11(17)18)5-3-6-13/h4,7H,2-3,5-6,8-9H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-propoxypyrimidin-2-yl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 112636230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).