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

C13H8ClN3O — CID 12582890

IUPAC4-chloro-2-phenyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde
SMILESO=Cc1c[nH]c2c(Cl)nc(-c3ccccc3)nc12
InChIInChI=1S/C13H8ClN3O/c14-12-11-10(9(7-18)6-15-11)16-13(17-12)8-4-2-1-3-5-8/h1-7,15H
InChIKeyWIDDCLDNBPQKIP-UHFFFAOYSA-N
MW257.68 g/mol
LogP3.09
Rot. Bonds2

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

4-chloro-2-phenyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde (PubChem CID 12582890) has the molecular formula C13H8ClN3O and a molecular weight of 257.68 g/mol. Its IUPAC name is 4-chloro-2-phenyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-phenyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde
PubChem CID12582890
Molecular FormulaC13H8ClN3O
Molecular Weight257.68 g/mol
Exact Mass257.04
IUPAC Name4-chloro-2-phenyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde
SMILESO=Cc1c[nH]c2c(Cl)nc(-c3ccccc3)nc12
InChIInChI=1S/C13H8ClN3O/c14-12-11-10(9(7-18)6-15-11)16-13(17-12)8-4-2-1-3-5-8/h1-7,15H
InChIKeyWIDDCLDNBPQKIP-UHFFFAOYSA-N
XLogP3.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-2-phenylquinoline-3-carbaldehyde
CID 86701166
4-chloro-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 89112886
4-chloro-8-fluoro-2-phenylquinazoline
CID 114590404
4-methyl-5-phenyl-1H-pyrrole-3-carbaldehyde
CID 71362812
4,6-dichloro-2-phenyl-5-propylpyrimidine
CID 46705663
4,5-dichloro-8-fluoro-2-phenylquinazoline
CID 114590069
(4,6-dichloro-2-phenylpyrimidin-5-yl)-triphenylphosphanium perchlorate
CID 19166150
4-methyl-2,6-diphenylpyrimidine-5-carbaldehyde
CID 14878093
N-(4,6-dichloro-2-phenylpyrimidin-5-yl)acetamide
CID 86260174
2-chloro-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 22476006
2-phenylpyrimidine-4,6-dicarbonyl chloride
CID 71368048
formamide;6-phenyl-1,3,5-triazine-2,4-diamine
CID 90097398

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-phenyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde?
The IUPAC name of 4-chloro-2-phenyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde (CID 12582890) is 4-chloro-2-phenyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde.
What is the SMILES notation for 4-chloro-2-phenyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde?
The canonical SMILES for 4-chloro-2-phenyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde is O=Cc1c[nH]c2c(Cl)nc(-c3ccccc3)nc12.
What is the InChIKey of 4-chloro-2-phenyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde?
The InChIKey is WIDDCLDNBPQKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O/c14-12-11-10(9(7-18)6-15-11)16-13(17-12)8-4-2-1-3-5-8/h1-7,15H.
What are the key properties of 4-chloro-2-phenyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde?
4-chloro-2-phenyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde has a molecular weight of 257.68 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-phenyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbaldehyde is sourced from PubChem (CID 12582890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).