2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid

C15H16BrN3O3 — CID 54851688

IUPAC2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid
SMILESCCCOc1ccc(-c2nc(N)nc(C)c2C(=O)O)cc1Br
InChIInChI=1S/C15H16BrN3O3/c1-3-6-22-11-5-4-9(7-10(11)16)13-12(14(20)21)8(2)18-15(17)19-13/h4-5,7H,3,6H2,1-2H3,(H,20,21)(H2,17,18,19)
InChIKeyKFBSQPXHKKFHJG-UHFFFAOYSA-N
MW366.22 g/mol
LogP3.28
Rot. Bonds5

About 2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid

2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid (PubChem CID 54851688) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid
PubChem CID54851688
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid
SMILESCCCOc1ccc(-c2nc(N)nc(C)c2C(=O)O)cc1Br
InChIInChI=1S/C15H16BrN3O3/c1-3-6-22-11-5-4-9(7-10(11)16)13-12(14(20)21)8(2)18-15(17)19-13/h4-5,7H,3,6H2,1-2H3,(H,20,21)(H2,17,18,19)
InChIKeyKFBSQPXHKKFHJG-UHFFFAOYSA-N
XLogP3.28
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid (CID 54851688) is 2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid is CCCOc1ccc(-c2nc(N)nc(C)c2C(=O)O)cc1Br.
What is the InChIKey of 2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is KFBSQPXHKKFHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c1-3-6-22-11-5-4-9(7-10(11)16)13-12(14(20)21)8(2)18-15(17)19-13/h4-5,7H,3,6H2,1-2H3,(H,20,21)(H2,17,18,19).
What are the key properties of 2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid?
2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 366.22 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 54851688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).