3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid

C12H19N3O3 — CID 112636247

IUPAC3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid
SMILESCCC(CC(=O)O)Nc1nccc(OC(C)C)n1
InChIInChI=1S/C12H19N3O3/c1-4-9(7-11(16)17)14-12-13-6-5-10(15-12)18-8(2)3/h5-6,8-9H,4,7H2,1-3H3,(H,16,17)(H,13,14,15)
InChIKeyAQDYVVKZROCPJT-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.93
Rot. Bonds7

About 3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid

3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid (PubChem CID 112636247) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid.

Molecular Properties

Compound Name3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid
PubChem CID112636247
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid
SMILESCCC(CC(=O)O)Nc1nccc(OC(C)C)n1
InChIInChI=1S/C12H19N3O3/c1-4-9(7-11(16)17)14-12-13-6-5-10(15-12)18-8(2)3/h5-6,8-9H,4,7H2,1-3H3,(H,16,17)(H,13,14,15)
InChIKeyAQDYVVKZROCPJT-UHFFFAOYSA-N
XLogP1.93
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 112636245
3-[[(4-propan-2-yloxypyrimidin-2-yl)amino]methyl]pentanoic acid
CID 112636210
2-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid
CID 112635985
3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid
CID 112636213
3-[(4-propan-2-yloxypyrimidin-2-yl)amino]butan-1-ol
CID 112638478
2-methyl-3-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid
CID 112636067
6-[(4-propan-2-yloxypyrimidin-2-yl)amino]hexanoic acid
CID 112635945
N-(1-chloropropan-2-yl)-4-propan-2-yloxypyrimidin-2-amine
CID 112639274
2-[(4-methoxypyrimidin-2-yl)amino]butan-1-ol
CID 112683347
N-ethyl-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]acetamide
CID 112636787
3-cyclopropyl-3-[(4-ethoxypyrimidin-2-yl)amino]propanoic acid
CID 112636256
1-N,1-N-diethyl-2-N-(4-propan-2-yloxypyrimidin-2-yl)propane-1,2-diamine
CID 112637409

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid?
The IUPAC name of 3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid (CID 112636247) is 3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid.
What is the SMILES notation for 3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid?
The canonical SMILES for 3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid is CCC(CC(=O)O)Nc1nccc(OC(C)C)n1.
What is the InChIKey of 3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid?
The InChIKey is AQDYVVKZROCPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-9(7-11(16)17)14-12-13-6-5-10(15-12)18-8(2)3/h5-6,8-9H,4,7H2,1-3H3,(H,16,17)(H,13,14,15).
What are the key properties of 3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid?
3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid has a molecular weight of 253.30 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 3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid is sourced from PubChem (CID 112636247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).