2-[2-(3,5-dimethylphenoxy)ethylamino]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid

C25H30N4O3 — CID 110161737

IUPAC2-[2-(3,5-dimethylphenoxy)ethylamino]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid
SMILESCc1cc(C)cc(OCCNc2ncc(C(=O)O)c(CCCN(C)c3ccccc3)n2)c1
InChIInChI=1S/C25H30N4O3/c1-18-14-19(2)16-21(15-18)32-13-11-26-25-27-17-22(24(30)31)23(28-25)10-7-12-29(3)20-8-5-4-6-9-20/h4-6,8-9,14-17H,7,10-13H2,1-3H3,(H,30,31)(H,26,27,28)
InChIKeyWJLZMRCLCCXFMO-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.35
Rot. Bonds11

About 2-[2-(3,5-dimethylphenoxy)ethylamino]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid

2-[2-(3,5-dimethylphenoxy)ethylamino]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid (PubChem CID 110161737) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenoxy)ethylamino]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenoxy)ethylamino]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid
PubChem CID110161737
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name2-[2-(3,5-dimethylphenoxy)ethylamino]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid
SMILESCc1cc(C)cc(OCCNc2ncc(C(=O)O)c(CCCN(C)c3ccccc3)n2)c1
InChIInChI=1S/C25H30N4O3/c1-18-14-19(2)16-21(15-18)32-13-11-26-25-27-17-22(24(30)31)23(28-25)10-7-12-29(3)20-8-5-4-6-9-20/h4-6,8-9,14-17H,7,10-13H2,1-3H3,(H,30,31)(H,26,27,28)
InChIKeyWJLZMRCLCCXFMO-UHFFFAOYSA-N
XLogP4.35
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(3,5-dimethylphenoxy)ethylamino]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethylamino]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid (CID 110161737) is 2-[2-(3,5-dimethylphenoxy)ethylamino]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(3,5-dimethylphenoxy)ethylamino]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(3,5-dimethylphenoxy)ethylamino]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid is Cc1cc(C)cc(OCCNc2ncc(C(=O)O)c(CCCN(C)c3ccccc3)n2)c1.
What is the InChIKey of 2-[2-(3,5-dimethylphenoxy)ethylamino]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid?
The InChIKey is WJLZMRCLCCXFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-18-14-19(2)16-21(15-18)32-13-11-26-25-27-17-22(24(30)31)23(28-25)10-7-12-29(3)20-8-5-4-6-9-20/h4-6,8-9,14-17H,7,10-13H2,1-3H3,(H,30,31)(H,26,27,28).
What are the key properties of 2-[2-(3,5-dimethylphenoxy)ethylamino]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid?
2-[2-(3,5-dimethylphenoxy)ethylamino]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid has a molecular weight of 434.54 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenoxy)ethylamino]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 110161737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).