2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid

C12H19N3O3 — CID 66331358

IUPAC2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid
SMILESCCCOc1cc(NCC(CC)C(=O)O)ncn1
InChIInChI=1S/C12H19N3O3/c1-3-5-18-11-6-10(14-8-15-11)13-7-9(4-2)12(16)17/h6,8-9H,3-5,7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyICIRHPKICPZEGV-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.79
Rot. Bonds8

About 2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid

2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid (PubChem CID 66331358) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid
PubChem CID66331358
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid
SMILESCCCOc1cc(NCC(CC)C(=O)O)ncn1
InChIInChI=1S/C12H19N3O3/c1-3-5-18-11-6-10(14-8-15-11)13-7-9(4-2)12(16)17/h6,8-9H,3-5,7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyICIRHPKICPZEGV-UHFFFAOYSA-N
XLogP1.79
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107474919
N-(2-ethylhexyl)-6-propoxypyrimidin-4-amine
CID 107816415
3-methyl-1-N-(6-propoxypyrimidin-4-yl)butane-1,2-diamine
CID 66331778
N-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine
CID 66331181
N-butan-2-yl-3-[(6-propoxypyrimidin-4-yl)amino]propanamide
CID 66329761
5-[(6-propoxypyrimidin-4-yl)amino]hexanoic acid
CID 82847891
2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid
CID 115284507
2-[(pyrimidin-4-ylamino)methyl]butanoic acid
CID 65226291
N-(5-methylhexyl)-6-propoxypyrimidin-4-amine
CID 115326257
N-(2-phenoxyethyl)-6-propoxypyrimidin-4-amine
CID 66329980
4-[[(6-propoxypyrimidin-4-yl)amino]methyl]phenol
CID 114332543
[1-[[(6-propoxypyrimidin-4-yl)amino]methyl]cyclopentyl]methanol
CID 115360640

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid (CID 66331358) is 2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid is CCCOc1cc(NCC(CC)C(=O)O)ncn1.
What is the InChIKey of 2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid?
The InChIKey is ICIRHPKICPZEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-5-18-11-6-10(14-8-15-11)13-7-9(4-2)12(16)17/h6,8-9H,3-5,7H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid?
2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid is sourced from PubChem (CID 66331358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).