butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate

C11H13N3O2 — CID 141357362

IUPACbutyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCCCOC(=O)c1ncc2cc[nH]c2n1
InChIInChI=1S/C11H13N3O2/c1-2-3-6-16-11(15)10-13-7-8-4-5-12-9(8)14-10/h4-5,7H,2-3,6H2,1H3,(H,12,13,14)
InChIKeyDLSJPWPLCVMPHS-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.91
Rot. Bonds4

About butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate

butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate (PubChem CID 141357362) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
PubChem CID141357362
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Namebutyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCCCOC(=O)c1ncc2cc[nH]c2n1
InChIInChI=1S/C11H13N3O2/c1-2-3-6-16-11(15)10-13-7-8-4-5-12-9(8)14-10/h4-5,7H,2-3,6H2,1H3,(H,12,13,14)
InChIKeyDLSJPWPLCVMPHS-UHFFFAOYSA-N
XLogP1.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-oxo-1H-pyridine-2-carboxylate
CID 90255267
butyl 1H-imidazole-5-carboxylate
CID 22988126
hexyl 1H-indole-5-carboxylate
CID 90708672
butyl 2,6-dimethylpyridine-4-carboxylate
CID 66665942
2-O-butyl 1-O-methyl oxalate;1H-indole
CID 19754418
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
butyl 5-aminopyridine-2-carboxylate
CID 81315833
butyl 5-methyl-1H-imidazole-4-carboxylate
CID 21401480
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate
CID 90153053
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
butyl 6-bromopyrazine-2-carboxylate
CID 91884506

Frequently Asked Questions

What is the IUPAC name of butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate (CID 141357362) is butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate is CCCCOC(=O)c1ncc2cc[nH]c2n1.
What is the InChIKey of butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is DLSJPWPLCVMPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-3-6-16-11(15)10-13-7-8-4-5-12-9(8)14-10/h4-5,7H,2-3,6H2,1H3,(H,12,13,14).
What are the key properties of butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate?
butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 141357362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).