4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine

C7H6ClN3 — CID 172694459

IUPAC4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESClCc1ncnc2[nH]ccc12
InChIInChI=1S/C7H6ClN3/c8-3-6-5-1-2-9-7(5)11-4-10-6/h1-2,4H,3H2,(H,9,10,11)
InChIKeyCDCCPANZVHQPQD-UHFFFAOYSA-N
MW167.60 g/mol
LogP1.70
Rot. Bonds1

About 4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine

4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 172694459) has the molecular formula C7H6ClN3 and a molecular weight of 167.60 g/mol. Its IUPAC name is 4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID172694459
Molecular FormulaC7H6ClN3
Molecular Weight167.60 g/mol
Exact Mass167.03
IUPAC Name4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESClCc1ncnc2[nH]ccc12
InChIInChI=1S/C7H6ClN3/c8-3-6-5-1-2-9-7(5)11-4-10-6/h1-2,4H,3H2,(H,9,10,11)
InChIKeyCDCCPANZVHQPQD-UHFFFAOYSA-N
XLogP1.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.60
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(fluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 142574981
4-fluoro-7H-pyrrolo[2,3-d]pyrimidine
CID 77134589
7H-pyrrolo[2,3-d]pyrimidine-4-thiolate
CID 59609036
7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736352
N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175758651
2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
CID 67204102
4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-3-yn-1-ol
CID 122242422
N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 76848839
4-prop-1-enyl-7H-pyrrolo[2,3-d]pyrimidine
CID 73037755
4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidine
CID 11253095
4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 123796055
4-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 74221294

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 172694459) is 4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine is ClCc1ncnc2[nH]ccc12.
What is the InChIKey of 4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is CDCCPANZVHQPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3/c8-3-6-5-1-2-9-7(5)11-4-10-6/h1-2,4H,3H2,(H,9,10,11).
What are the key properties of 4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 167.60 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 172694459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).