3-[methyl(pyrimidin-4-yl)amino]butanoic acid

C9H13N3O2 — CID 83619967

IUPAC3-[methyl(pyrimidin-4-yl)amino]butanoic acid
SMILESCC(CC(=O)O)N(C)c1ccncn1
InChIInChI=1S/C9H13N3O2/c1-7(5-9(13)14)12(2)8-3-4-10-6-11-8/h3-4,6-7H,5H2,1-2H3,(H,13,14)
InChIKeyULBDSFZMAHGDAV-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.78
Rot. Bonds4

About 3-[methyl(pyrimidin-4-yl)amino]butanoic acid

3-[methyl(pyrimidin-4-yl)amino]butanoic acid (PubChem CID 83619967) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-[methyl(pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[methyl(pyrimidin-4-yl)amino]butanoic acid
PubChem CID83619967
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name3-[methyl(pyrimidin-4-yl)amino]butanoic acid
SMILESCC(CC(=O)O)N(C)c1ccncn1
InChIInChI=1S/C9H13N3O2/c1-7(5-9(13)14)12(2)8-3-4-10-6-11-8/h3-4,6-7H,5H2,1-2H3,(H,13,14)
InChIKeyULBDSFZMAHGDAV-UHFFFAOYSA-N
XLogP0.78
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-pyrimidin-4-ylbutanoic acid
CID 82597054
1-[methyl(pyrimidin-4-yl)amino]propan-2-ol
CID 62332971
3-(N-methylanilino)butanoic acid
CID 72755664
3-(dimethylamino)-3-pyridin-4-ylpropanoic acid
CID 82125760
3-(4-bromo-N-methylanilino)butanoic acid
CID 82123920
N-ethyl-N-methyl-2-(pyrimidin-4-ylamino)propanamide
CID 103111508
3-[methyl-(4-methylpyrimidine-5-carbonyl)amino]butanoic acid
CID 110836290
N-ethyl-N-pyrimidin-4-ylformamide
CID 54106352
3-[carbamoyl(pyrimidin-4-yl)amino]propanoic acid
CID 96614711
(3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid
CID 78955615
(2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid
CID 174670374
1-[methyl(pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
CID 130591579

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 3-[methyl(pyrimidin-4-yl)amino]butanoic acid (CID 83619967) is 3-[methyl(pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 3-[methyl(pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 3-[methyl(pyrimidin-4-yl)amino]butanoic acid is CC(CC(=O)O)N(C)c1ccncn1.
What is the InChIKey of 3-[methyl(pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is ULBDSFZMAHGDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-7(5-9(13)14)12(2)8-3-4-10-6-11-8/h3-4,6-7H,5H2,1-2H3,(H,13,14).
What are the key properties of 3-[methyl(pyrimidin-4-yl)amino]butanoic acid?
3-[methyl(pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 195.22 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 83619967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).