2-chloro-6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine

C16H24ClN3O2 — CID 58015884

IUPAC2-chloro-6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine
SMILESCCOC(OCC)c1cc2cnc(Cl)nc2n1C(CC)CC
InChIInChI=1S/C16H24ClN3O2/c1-5-12(6-2)20-13(15(21-7-3)22-8-4)9-11-10-18-16(17)19-14(11)20/h9-10,12,15H,5-8H2,1-4H3
InChIKeyMZVGBMPXYWYYMB-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.52
Rot. Bonds8

About 2-chloro-6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine

2-chloro-6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine (PubChem CID 58015884) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 2-chloro-6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine
PubChem CID58015884
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name2-chloro-6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine
SMILESCCOC(OCC)c1cc2cnc(Cl)nc2n1C(CC)CC
InChIInChI=1S/C16H24ClN3O2/c1-5-12(6-2)20-13(15(21-7-3)22-8-4)9-11-10-18-16(17)19-14(11)20/h9-10,12,15H,5-8H2,1-4H3
InChIKeyMZVGBMPXYWYYMB-UHFFFAOYSA-N
XLogP4.52
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine (CID 58015884) is 2-chloro-6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine is CCOC(OCC)c1cc2cnc(Cl)nc2n1C(CC)CC.
What is the InChIKey of 2-chloro-6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine?
The InChIKey is MZVGBMPXYWYYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-5-12(6-2)20-13(15(21-7-3)22-8-4)9-11-10-18-16(17)19-14(11)20/h9-10,12,15H,5-8H2,1-4H3.
What are the key properties of 2-chloro-6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine?
2-chloro-6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine has a molecular weight of 325.84 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(diethoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 58015884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).