5-(butoxymethyl)-4-chloropyrrolo[3,2-d]pyrimidine-7-carbaldehyde

C12H14ClN3O2 — CID 88544395

IUPAC5-(butoxymethyl)-4-chloropyrrolo[3,2-d]pyrimidine-7-carbaldehyde
SMILESCCCCOCn1cc(C=O)c2ncnc(Cl)c21
InChIInChI=1S/C12H14ClN3O2/c1-2-3-4-18-8-16-5-9(6-17)10-11(16)12(13)15-7-14-10/h5-7H,2-4,8H2,1H3
InChIKeyXFHUEAUXRWIAOA-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.67
Rot. Bonds6

About 5-(butoxymethyl)-4-chloropyrrolo[3,2-d]pyrimidine-7-carbaldehyde

5-(butoxymethyl)-4-chloropyrrolo[3,2-d]pyrimidine-7-carbaldehyde (PubChem CID 88544395) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 5-(butoxymethyl)-4-chloropyrrolo[3,2-d]pyrimidine-7-carbaldehyde.

Molecular Properties

Compound Name5-(butoxymethyl)-4-chloropyrrolo[3,2-d]pyrimidine-7-carbaldehyde
PubChem CID88544395
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name5-(butoxymethyl)-4-chloropyrrolo[3,2-d]pyrimidine-7-carbaldehyde
SMILESCCCCOCn1cc(C=O)c2ncnc(Cl)c21
InChIInChI=1S/C12H14ClN3O2/c1-2-3-4-18-8-16-5-9(6-17)10-11(16)12(13)15-7-14-10/h5-7H,2-4,8H2,1H3
InChIKeyXFHUEAUXRWIAOA-UHFFFAOYSA-N
XLogP2.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(butoxymethyl)-4-chloropyrrolo[3,2-d]pyrimidine-7-carbaldehyde?
The IUPAC name of 5-(butoxymethyl)-4-chloropyrrolo[3,2-d]pyrimidine-7-carbaldehyde (CID 88544395) is 5-(butoxymethyl)-4-chloropyrrolo[3,2-d]pyrimidine-7-carbaldehyde.
What is the SMILES notation for 5-(butoxymethyl)-4-chloropyrrolo[3,2-d]pyrimidine-7-carbaldehyde?
The canonical SMILES for 5-(butoxymethyl)-4-chloropyrrolo[3,2-d]pyrimidine-7-carbaldehyde is CCCCOCn1cc(C=O)c2ncnc(Cl)c21.
What is the InChIKey of 5-(butoxymethyl)-4-chloropyrrolo[3,2-d]pyrimidine-7-carbaldehyde?
The InChIKey is XFHUEAUXRWIAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-2-3-4-18-8-16-5-9(6-17)10-11(16)12(13)15-7-14-10/h5-7H,2-4,8H2,1H3.
What are the key properties of 5-(butoxymethyl)-4-chloropyrrolo[3,2-d]pyrimidine-7-carbaldehyde?
5-(butoxymethyl)-4-chloropyrrolo[3,2-d]pyrimidine-7-carbaldehyde has a molecular weight of 267.72 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)-4-chloropyrrolo[3,2-d]pyrimidine-7-carbaldehyde is sourced from PubChem (CID 88544395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).