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

C19H19N3O3 — CID 146431982

IUPAC3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid
SMILESCc1cc(C)n2ccc(C(=O)Nc3ccc(CCC(=O)O)cc3)c2n1
InChIInChI=1S/C19H19N3O3/c1-12-11-13(2)22-10-9-16(18(22)20-12)19(25)21-15-6-3-14(4-7-15)5-8-17(23)24/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyORVSTLNGLOIMGR-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.22
Rot. Bonds5

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

3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid (PubChem CID 146431982) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid
PubChem CID146431982
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid
SMILESCc1cc(C)n2ccc(C(=O)Nc3ccc(CCC(=O)O)cc3)c2n1
InChIInChI=1S/C19H19N3O3/c1-12-11-13(2)22-10-9-16(18(22)20-12)19(25)21-15-6-3-14(4-7-15)5-8-17(23)24/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyORVSTLNGLOIMGR-UHFFFAOYSA-N
XLogP3.22
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
(4-methylphenyl) 2-[3-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate
CID 161107114
3-[4-[(3-methyl-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid
CID 75513517
3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]propanoic acid
CID 29261712
(2,5-dioxocyclopentyl) 11-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]undec-10-ynoate
CID 140934843
3-[4-[(2-benzamidobenzoyl)amino]phenyl]propanoic acid
CID 23593002
3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid
CID 119252268
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
N-(2,3-dihydro-1-benzofuran-4-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 146432138
1,3,6-trimethyl-N-(4-propylphenyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 24627619

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid (CID 146431982) is 3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid is Cc1cc(C)n2ccc(C(=O)Nc3ccc(CCC(=O)O)cc3)c2n1.
What is the InChIKey of 3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is ORVSTLNGLOIMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-12-11-13(2)22-10-9-16(18(22)20-12)19(25)21-15-6-3-14(4-7-15)5-8-17(23)24/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid?
3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 337.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 146431982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).