4-(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzaldehyde

C19H12ClN3O — CID 164530434

IUPAC4-(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzaldehyde
SMILESO=Cc1ccc(-n2ccc3c(-c4ccccc4)nc(Cl)nc32)cc1
InChIInChI=1S/C19H12ClN3O/c20-19-21-17(14-4-2-1-3-5-14)16-10-11-23(18(16)22-19)15-8-6-13(12-24)7-9-15/h1-12H
InChIKeyUYLCLKHVEPBAQP-UHFFFAOYSA-N
MW333.78 g/mol
LogP4.55
Rot. Bonds3

About 4-(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzaldehyde

4-(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzaldehyde (PubChem CID 164530434) has the molecular formula C19H12ClN3O and a molecular weight of 333.78 g/mol. Its IUPAC name is 4-(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzaldehyde.

Molecular Properties

Compound Name4-(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzaldehyde
PubChem CID164530434
Molecular FormulaC19H12ClN3O
Molecular Weight333.78 g/mol
Exact Mass333.07
IUPAC Name4-(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzaldehyde
SMILESO=Cc1ccc(-n2ccc3c(-c4ccccc4)nc(Cl)nc32)cc1
InChIInChI=1S/C19H12ClN3O/c20-19-21-17(14-4-2-1-3-5-14)16-10-11-23(18(16)22-19)15-8-6-13(12-24)7-9-15/h1-12H
InChIKeyUYLCLKHVEPBAQP-UHFFFAOYSA-N
XLogP4.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzaldehyde?
The IUPAC name of 4-(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzaldehyde (CID 164530434) is 4-(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzaldehyde.
What is the SMILES notation for 4-(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzaldehyde?
The canonical SMILES for 4-(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzaldehyde is O=Cc1ccc(-n2ccc3c(-c4ccccc4)nc(Cl)nc32)cc1.
What is the InChIKey of 4-(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzaldehyde?
The InChIKey is UYLCLKHVEPBAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O/c20-19-21-17(14-4-2-1-3-5-14)16-10-11-23(18(16)22-19)15-8-6-13(12-24)7-9-15/h1-12H.
What are the key properties of 4-(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzaldehyde?
4-(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzaldehyde has a molecular weight of 333.78 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzaldehyde is sourced from PubChem (CID 164530434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).