butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate

C19H22N4O2 — CID 110431097

IUPACbutyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2nc(C)nc3[nH]c(C)cc23)cc1
InChIInChI=1S/C19H22N4O2/c1-4-5-10-25-19(24)14-6-8-15(9-7-14)23-18-16-11-12(2)20-17(16)21-13(3)22-18/h6-9,11H,4-5,10H2,1-3H3,(H2,20,21,22,23)
InChIKeyAVTVNKHKYJHPAQ-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.28
Rot. Bonds6

About butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate

butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 110431097) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
PubChem CID110431097
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Namebutyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2nc(C)nc3[nH]c(C)cc23)cc1
InChIInChI=1S/C19H22N4O2/c1-4-5-10-25-19(24)14-6-8-15(9-7-14)23-18-16-11-12(2)20-17(16)21-13(3)22-18/h6-9,11H,4-5,10H2,1-3H3,(H2,20,21,22,23)
InChIKeyAVTVNKHKYJHPAQ-UHFFFAOYSA-N
XLogP4.28
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430937
4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 110430519
butyl 4-[(2-chloroquinazolin-4-yl)amino]benzoate
CID 22693003
methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 110431226
butyl 4-(7H-purin-6-ylamino)benzoate
CID 2155038
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid
CID 110430640
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430634
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate
CID 15983367
butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136779106
azane;butyl 4-aminobenzoate
CID 175088613

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate?
The IUPAC name of butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate (CID 110431097) is butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate is CCCCOC(=O)c1ccc(Nc2nc(C)nc3[nH]c(C)cc23)cc1.
What is the InChIKey of butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate?
The InChIKey is AVTVNKHKYJHPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-4-5-10-25-19(24)14-6-8-15(9-7-14)23-18-16-11-12(2)20-17(16)21-13(3)22-18/h6-9,11H,4-5,10H2,1-3H3,(H2,20,21,22,23).
What are the key properties of butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate?
butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 338.41 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 110431097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).