5-bromo-2-chloro-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine

C9H9BrClN3O2 — CID 155476000

IUPAC5-bromo-2-chloro-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOCCOc1nc(Cl)nc2[nH]cc(Br)c12
InChIInChI=1S/C9H9BrClN3O2/c1-15-2-3-16-8-6-5(10)4-12-7(6)13-9(11)14-8/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeyITXJYRIHCJPLET-UHFFFAOYSA-N
MW306.55 g/mol
LogP2.40
Rot. Bonds4

About 5-bromo-2-chloro-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine

5-bromo-2-chloro-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 155476000) has the molecular formula C9H9BrClN3O2 and a molecular weight of 306.55 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID155476000
Molecular FormulaC9H9BrClN3O2
Molecular Weight306.55 g/mol
Exact Mass304.96
IUPAC Name5-bromo-2-chloro-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOCCOc1nc(Cl)nc2[nH]cc(Br)c12
InChIInChI=1S/C9H9BrClN3O2/c1-15-2-3-16-8-6-5(10)4-12-7(6)13-9(11)14-8/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeyITXJYRIHCJPLET-UHFFFAOYSA-N
XLogP2.40
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.55
LogP ≤ 52.40
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

2,5-dichloro-4-methoxy-7H-pyrrolo[2,3-d]pyrimidine
CID 135374250
2-chloro-6-[2-(2-methoxyethoxy)ethoxy]-7H-purine
CID 104787050
5-bromo-4-(2-methoxyethoxy)-N-propylpyrimidin-2-amine
CID 80858542
4-chloro-6-(2-methoxyethoxy)-2,5-dimethylpyrimidine
CID 63735529
2-chloro-4-[2-(2-methoxyethoxy)ethoxy]-6-methyl-5-nitropyrimidine
CID 114044293
2-chloro-4-[2-(2-chloro-5-methylpyrimidin-4-yl)oxyethoxy]-5-methylpyrimidine
CID 171097396
5-bromo-6-(2-methoxyethoxy)pyridine-3-carbaldehyde
CID 141397740
methyl 3-(2-methoxyethoxy)pyrazine-2-carboxylate
CID 141103984
3-(5-bromo-2-chloropyrimidin-4-yl)oxypropan-1-ol
CID 79076426
5-chloro-7-(2-methoxyethoxy)-1-[(E)-4-(2-methoxyethoxy)but-2-enyl]pyrazolo[4,5-d]pyrimidine
CID 154606637
6-bromo-5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 59352792
5-bromo-4-(2-methoxyethoxy)-N-(2-methoxyphenyl)pyrimidin-2-amine
CID 123478073

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-bromo-2-chloro-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine (CID 155476000) is 5-bromo-2-chloro-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-bromo-2-chloro-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-bromo-2-chloro-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine is COCCOc1nc(Cl)nc2[nH]cc(Br)c12.
What is the InChIKey of 5-bromo-2-chloro-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is ITXJYRIHCJPLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN3O2/c1-15-2-3-16-8-6-5(10)4-12-7(6)13-9(11)14-8/h4H,2-3H2,1H3,(H,12,13,14).
What are the key properties of 5-bromo-2-chloro-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine?
5-bromo-2-chloro-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 306.55 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 155476000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).