2-[(pyrimidin-2-ylamino)methyl]butanoic acid

C9H13N3O2 — CID 65226732

IUPAC2-[(pyrimidin-2-ylamino)methyl]butanoic acid
SMILESCCC(CNc1ncccn1)C(=O)O
InChIInChI=1S/C9H13N3O2/c1-2-7(8(13)14)6-12-9-10-4-3-5-11-9/h3-5,7H,2,6H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyPFRWUPYZZLKJSQ-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.00
Rot. Bonds5

About 2-[(pyrimidin-2-ylamino)methyl]butanoic acid

2-[(pyrimidin-2-ylamino)methyl]butanoic acid (PubChem CID 65226732) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-[(pyrimidin-2-ylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(pyrimidin-2-ylamino)methyl]butanoic acid
PubChem CID65226732
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name2-[(pyrimidin-2-ylamino)methyl]butanoic acid
SMILESCCC(CNc1ncccn1)C(=O)O
InChIInChI=1S/C9H13N3O2/c1-2-7(8(13)14)6-12-9-10-4-3-5-11-9/h3-5,7H,2,6H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyPFRWUPYZZLKJSQ-UHFFFAOYSA-N
XLogP1.00
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]butanoic acid
CID 65226929
2-[(pyrimidin-4-ylamino)methyl]butanoic acid
CID 65226291
2-[[[2-(dimethylamino)pyrimidin-4-yl]amino]methyl]butanoic acid
CID 65226729
2-[(quinazolin-4-ylamino)methyl]butanoic acid
CID 65226835
(2R)-2-ethyl-5-oxo-5-(pyridin-2-ylamino)pentanoic acid
CID 946111
2-[(2,3,5,6-tetramethylanilino)methyl]butanoic acid
CID 115249694
2-[[(5-cyanopyrazin-2-yl)amino]methyl]butanoic acid
CID 65226638
CID 87086045
CID 87086045
ethane;2-ethylbutanoic acid
CID 142229949
CID 123134376
CID 123134376
2-[[(4-methyl-1,3-thiazol-2-yl)amino]methyl]butanoic acid
CID 65226722
2-[(2-methylsulfonylanilino)methyl]butanoic acid
CID 65223947

Frequently Asked Questions

What is the IUPAC name of 2-[(pyrimidin-2-ylamino)methyl]butanoic acid?
The IUPAC name of 2-[(pyrimidin-2-ylamino)methyl]butanoic acid (CID 65226732) is 2-[(pyrimidin-2-ylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(pyrimidin-2-ylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(pyrimidin-2-ylamino)methyl]butanoic acid is CCC(CNc1ncccn1)C(=O)O.
What is the InChIKey of 2-[(pyrimidin-2-ylamino)methyl]butanoic acid?
The InChIKey is PFRWUPYZZLKJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-2-7(8(13)14)6-12-9-10-4-3-5-11-9/h3-5,7H,2,6H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-[(pyrimidin-2-ylamino)methyl]butanoic acid?
2-[(pyrimidin-2-ylamino)methyl]butanoic acid has a molecular weight of 195.22 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pyrimidin-2-ylamino)methyl]butanoic acid is sourced from PubChem (CID 65226732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).