2-[(pyrimidin-4-ylamino)methyl]butanoic acid

C9H13N3O2 — CID 65226291

IUPAC2-[(pyrimidin-4-ylamino)methyl]butanoic acid
SMILESCCC(CNc1ccncn1)C(=O)O
InChIInChI=1S/C9H13N3O2/c1-2-7(9(13)14)5-11-8-3-4-10-6-12-8/h3-4,6-7H,2,5H2,1H3,(H,13,14)(H,10,11,12)
InChIKeySQSPTEQVAZNAQB-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.00
Rot. Bonds5

About 2-[(pyrimidin-4-ylamino)methyl]butanoic acid

2-[(pyrimidin-4-ylamino)methyl]butanoic acid (PubChem CID 65226291) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-[(pyrimidin-4-ylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(pyrimidin-4-ylamino)methyl]butanoic acid
PubChem CID65226291
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name2-[(pyrimidin-4-ylamino)methyl]butanoic acid
SMILESCCC(CNc1ccncn1)C(=O)O
InChIInChI=1S/C9H13N3O2/c1-2-7(9(13)14)5-11-8-3-4-10-6-12-8/h3-4,6-7H,2,5H2,1H3,(H,13,14)(H,10,11,12)
InChIKeySQSPTEQVAZNAQB-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-[[[2-(dimethylamino)pyrimidin-4-yl]amino]methyl]butanoic acid
CID 65226729
3-ethyl-1-(pyrimidin-4-ylamino)pentan-2-ol
CID 106287831
2-[(pyrimidin-2-ylamino)methyl]butanoic acid
CID 65226732
N-(2-chloro-3-ethylpentyl)pyrimidin-4-amine
CID 106286880
2-[[(6-propoxypyrimidin-4-yl)amino]methyl]butanoic acid
CID 66331358
N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-4-amine
CID 102914055
ethane;N-ethylpyrimidin-4-amine
CID 167491074
2-methyl-N-pyrimidin-4-ylbutane-1,4-diamine
CID 66107458
N,2,2-trimethyl-3-(pyrimidin-4-ylamino)propanamide
CID 106278325
5-methoxy-2-(pyrimidin-4-ylamino)pentanoic acid
CID 81077805
N-methylpyrimidin-4-amine;propanedioic acid
CID 70381240
2-[[(5-cyanopyrazin-2-yl)amino]methyl]butanoic acid
CID 65226638

Frequently Asked Questions

What is the IUPAC name of 2-[(pyrimidin-4-ylamino)methyl]butanoic acid?
The IUPAC name of 2-[(pyrimidin-4-ylamino)methyl]butanoic acid (CID 65226291) is 2-[(pyrimidin-4-ylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(pyrimidin-4-ylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(pyrimidin-4-ylamino)methyl]butanoic acid is CCC(CNc1ccncn1)C(=O)O.
What is the InChIKey of 2-[(pyrimidin-4-ylamino)methyl]butanoic acid?
The InChIKey is SQSPTEQVAZNAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-2-7(9(13)14)5-11-8-3-4-10-6-12-8/h3-4,6-7H,2,5H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-[(pyrimidin-4-ylamino)methyl]butanoic acid?
2-[(pyrimidin-4-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-4-ylamino)methyl]butanoic acid is sourced from PubChem (CID 65226291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).