(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'}

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Related Compounds

3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid
CID 146431982
N-(1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330122
2,4-dimethyl-N-(9-oxofluoren-2-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 146432447
2,4-dimethyl-N-[4-[10-(4-methylphenyl)deca-1,9-diynyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;S-phenyl 11-(4-methylphenyl)undec-10-ynethioate
CID 158986864
2-[3-[(2,4-dimethylbenzoyl)amino]phenyl]acetic acid
CID 65346128
(2,5-dioxopyrrolidin-1-yl) 4-[5-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-2-methylpent-4-yn-2-yl]oxy-2,2-dimethylbutanoate
CID 134242287
N-[5-(furan-2-yl)-2-pyridinyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330370
methyl 2-[3-(naphthalene-2-carbonylamino)phenyl]acetate
CID 70091613
2,4-dimethyl-N-[3-[(2-methyl-1,3-oxazol-5-yl)oxy]-2,3-dihydro-1H-inden-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330349
2,4-dimethyl-N-[(1R)-1-naphthalen-2-ylethyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121318214
N-(3,6-dimethyl-2H-1,3-benzothiazol-2-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 155372437
N-(2-methoxycyclohexyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330118

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).