4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

C8H6ClN3O — CID 59442336

IUPAC4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c2c(C=O)c[nH]c2n1
InChIInChI=1S/C8H6ClN3O/c1-4-11-7(9)6-5(3-13)2-10-8(6)12-4/h2-3H,1H3,(H,10,11,12)
InChIKeyWAZHDVOABNACGN-UHFFFAOYSA-N
MW195.61 g/mol
LogP1.73
Rot. Bonds1

About 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (PubChem CID 59442336) has the molecular formula C8H6ClN3O and a molecular weight of 195.61 g/mol. Its IUPAC name is 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
PubChem CID59442336
Molecular FormulaC8H6ClN3O
Molecular Weight195.61 g/mol
Exact Mass195.02
IUPAC Name4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c2c(C=O)c[nH]c2n1
InChIInChI=1S/C8H6ClN3O/c1-4-11-7(9)6-5(3-13)2-10-8(6)12-4/h2-3H,1H3,(H,10,11,12)
InChIKeyWAZHDVOABNACGN-UHFFFAOYSA-N
XLogP1.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (CID 59442336) is 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is Cc1nc(Cl)c2c(C=O)c[nH]c2n1.
What is the InChIKey of 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The InChIKey is WAZHDVOABNACGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O/c1-4-11-7(9)6-5(3-13)2-10-8(6)12-4/h2-3H,1H3,(H,10,11,12).
What are the key properties of 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde has a molecular weight of 195.61 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 59442336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).