2-(butylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid

C11H17N3O3 — CID 91915940

IUPAC2-(butylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid
SMILESCCCCNc1ncc(C(=O)O)c(COC)n1
InChIInChI=1S/C11H17N3O3/c1-3-4-5-12-11-13-6-8(10(15)16)9(14-11)7-17-2/h6H,3-5,7H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyIPNGNJXMQDHPEB-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.53
Rot. Bonds7

About 2-(butylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid

2-(butylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid (PubChem CID 91915940) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(butylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(butylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid
PubChem CID91915940
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-(butylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid
SMILESCCCCNc1ncc(C(=O)O)c(COC)n1
InChIInChI=1S/C11H17N3O3/c1-3-4-5-12-11-13-6-8(10(15)16)9(14-11)7-17-2/h6H,3-5,7H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyIPNGNJXMQDHPEB-UHFFFAOYSA-N
XLogP1.53
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(butylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid (CID 91915940) is 2-(butylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(butylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(butylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid is CCCCNc1ncc(C(=O)O)c(COC)n1.
What is the InChIKey of 2-(butylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid?
The InChIKey is IPNGNJXMQDHPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-4-5-12-11-13-6-8(10(15)16)9(14-11)7-17-2/h6H,3-5,7H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-(butylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid?
2-(butylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 91915940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).