2-chloro-4-(2-fluorophenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile

C13H8ClFN4 — CID 130430638

IUPAC2-chloro-4-(2-fluorophenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile
SMILESN#CN1Cc2nc(Cl)nc(-c3ccccc3F)c2C1
InChIInChI=1S/C13H8ClFN4/c14-13-17-11-6-19(7-16)5-9(11)12(18-13)8-3-1-2-4-10(8)15/h1-4H,5-6H2
InChIKeyMXAZDPBJPFJDLP-UHFFFAOYSA-N
MW274.69 g/mol
LogP2.73
Rot. Bonds1

About 2-chloro-4-(2-fluorophenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile

2-chloro-4-(2-fluorophenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile (PubChem CID 130430638) has the molecular formula C13H8ClFN4 and a molecular weight of 274.69 g/mol. Its IUPAC name is 2-chloro-4-(2-fluorophenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-(2-fluorophenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile
PubChem CID130430638
Molecular FormulaC13H8ClFN4
Molecular Weight274.69 g/mol
Exact Mass274.04
IUPAC Name2-chloro-4-(2-fluorophenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile
SMILESN#CN1Cc2nc(Cl)nc(-c3ccccc3F)c2C1
InChIInChI=1S/C13H8ClFN4/c14-13-17-11-6-19(7-16)5-9(11)12(18-13)8-3-1-2-4-10(8)15/h1-4H,5-6H2
InChIKeyMXAZDPBJPFJDLP-UHFFFAOYSA-N
XLogP2.73
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.69
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-fluorophenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-chloro-4-(2-fluorophenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile (CID 130430638) is 2-chloro-4-(2-fluorophenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-chloro-4-(2-fluorophenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-chloro-4-(2-fluorophenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile is N#CN1Cc2nc(Cl)nc(-c3ccccc3F)c2C1.
What is the InChIKey of 2-chloro-4-(2-fluorophenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile?
The InChIKey is MXAZDPBJPFJDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN4/c14-13-17-11-6-19(7-16)5-9(11)12(18-13)8-3-1-2-4-10(8)15/h1-4H,5-6H2.
What are the key properties of 2-chloro-4-(2-fluorophenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile?
2-chloro-4-(2-fluorophenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile has a molecular weight of 274.69 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-fluorophenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 130430638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).