4-(pyrimidin-4-ylmethylamino)butanoic acid

C9H13N3O2 — CID 62747116

IUPAC4-(pyrimidin-4-ylmethylamino)butanoic acid
SMILESO=C(O)CCCNCc1ccncn1
InChIInChI=1S/C9H13N3O2/c13-9(14)2-1-4-10-6-8-3-5-11-7-12-8/h3,5,7,10H,1-2,4,6H2,(H,13,14)
InChIKeyNXHBTXIJLKANFP-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.43
Rot. Bonds6

About 4-(pyrimidin-4-ylmethylamino)butanoic acid

4-(pyrimidin-4-ylmethylamino)butanoic acid (PubChem CID 62747116) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-(pyrimidin-4-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(pyrimidin-4-ylmethylamino)butanoic acid
PubChem CID62747116
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name4-(pyrimidin-4-ylmethylamino)butanoic acid
SMILESO=C(O)CCCNCc1ccncn1
InChIInChI=1S/C9H13N3O2/c13-9(14)2-1-4-10-6-8-3-5-11-7-12-8/h3,5,7,10H,1-2,4,6H2,(H,13,14)
InChIKeyNXHBTXIJLKANFP-UHFFFAOYSA-N
XLogP0.43
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-3-(pyrimidin-4-ylmethylamino)propanamide
CID 79385382
5-oxo-5-(2-pyrimidin-4-ylethylamino)pentanoic acid
CID 123386386
2-(pyrimidin-4-ylmethylamino)acetamide
CID 62758549
8-(pyridin-4-ylmethylamino)octanoic acid
CID 102039807
N-[2-(pyrimidin-4-ylmethylamino)ethyl]methanesulfonamide
CID 62760578
2-(2-methoxyethoxy)-N-(pyrimidin-4-ylmethyl)ethanamine
CID 62747851
3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine
CID 62760233
5-(pyridazin-3-ylmethylamino)pentanoic acid
CID 106896706
3-phenyl-N-(pyrimidin-4-ylmethyl)butan-1-amine
CID 55152743
3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid
CID 65058475
4-(pyrimidin-4-ylmethylamino)benzoic acid
CID 55210671
4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid
CID 55127369

Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-4-ylmethylamino)butanoic acid?
The IUPAC name of 4-(pyrimidin-4-ylmethylamino)butanoic acid (CID 62747116) is 4-(pyrimidin-4-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(pyrimidin-4-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(pyrimidin-4-ylmethylamino)butanoic acid is O=C(O)CCCNCc1ccncn1.
What is the InChIKey of 4-(pyrimidin-4-ylmethylamino)butanoic acid?
The InChIKey is NXHBTXIJLKANFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c13-9(14)2-1-4-10-6-8-3-5-11-7-12-8/h3,5,7,10H,1-2,4,6H2,(H,13,14).
What are the key properties of 4-(pyrimidin-4-ylmethylamino)butanoic acid?
4-(pyrimidin-4-ylmethylamino)butanoic acid has a molecular weight of 195.22 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-4-ylmethylamino)butanoic acid is sourced from PubChem (CID 62747116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).