3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid

C12H17N3O3 — CID 112636256

IUPAC3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid
SMILESCCOc1ccnc(NC(CC(=O)O)C2CC2)n1
InChIInChI=1S/C12H17N3O3/c1-2-18-10-5-6-13-12(15-10)14-9(7-11(16)17)8-3-4-8/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyREJUWSPCJPCWSN-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.54
Rot. Bonds7

About 3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid

3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid (PubChem CID 112636256) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid
PubChem CID112636256
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid
SMILESCCOc1ccnc(NC(CC(=O)O)C2CC2)n1
InChIInChI=1S/C12H17N3O3/c1-2-18-10-5-6-13-12(15-10)14-9(7-11(16)17)8-3-4-8/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyREJUWSPCJPCWSN-UHFFFAOYSA-N
XLogP1.54
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-ethoxypyrimidin-2-yl)amino]acetic acid
CID 112635975
3-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 112636245
3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid
CID 112636247
3-[(4-ethoxypyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 112636158
N-cyclopropyl-4-ethoxypyrimidin-2-amine
CID 94830398
1-cyclopentyl-N-(4-propoxypyrimidin-2-yl)ethane-1,2-diamine
CID 106738126
2-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 112636132
4-ethoxy-N-(1-phenylpropyl)pyrimidin-2-amine
CID 112637466
1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 115974051
N-cycloheptyl-4-ethoxypyrimidin-2-amine
CID 112636626
N-(1-chloropropan-2-yl)-4-ethoxypyrimidin-2-amine
CID 112639273
N-(4-chlorocyclohexyl)-4-ethoxypyrimidin-2-amine
CID 112639257

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid (CID 112636256) is 3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid is CCOc1ccnc(NC(CC(=O)O)C2CC2)n1.
What is the InChIKey of 3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid?
The InChIKey is REJUWSPCJPCWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-18-10-5-6-13-12(15-10)14-9(7-11(16)17)8-3-4-8/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid?
3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid is sourced from PubChem (CID 112636256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).