(4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate

C25H23N3O3 — CID 161107114

IUPAC(4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate
SMILESCc1ccc(OC(=O)Cc2cccc(NC(=O)c3ccn4c(C)cc(C)nc34)c2)cc1
InChIInChI=1S/C25H23N3O3/c1-16-7-9-21(10-8-16)31-23(29)15-19-5-4-6-20(14-19)27-25(30)22-11-12-28-18(3)13-17(2)26-24(22)28/h4-14H,15H2,1-3H3,(H,27,30)
InChIKeyUUPNBBOJTOVRRR-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.66
Rot. Bonds5

About (4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate

(4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate (PubChem CID 161107114) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is (4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate
PubChem CID161107114
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name(4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate
SMILESCc1ccc(OC(=O)Cc2cccc(NC(=O)c3ccn4c(C)cc(C)nc34)c2)cc1
InChIInChI=1S/C25H23N3O3/c1-16-7-9-21(10-8-16)31-23(29)15-19-5-4-6-20(14-19)27-25(30)22-11-12-28-18(3)13-17(2)26-24(22)28/h4-14H,15H2,1-3H3,(H,27,30)
InChIKeyUUPNBBOJTOVRRR-UHFFFAOYSA-N
XLogP4.66
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate?
The IUPAC name of (4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate (CID 161107114) is (4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate.
What is the SMILES notation for (4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate?
The canonical SMILES for (4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate is Cc1ccc(OC(=O)Cc2cccc(NC(=O)c3ccn4c(C)cc(C)nc34)c2)cc1.
What is the InChIKey of (4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate?
The InChIKey is UUPNBBOJTOVRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-16-7-9-21(10-8-16)31-23(29)15-19-5-4-6-20(14-19)27-25(30)22-11-12-28-18(3)13-17(2)26-24(22)28/h4-14H,15H2,1-3H3,(H,27,30).
What are the key properties of (4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate?
(4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate has a molecular weight of 413.48 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate is sourced from PubChem (CID 161107114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).