2-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C20H17ClN4 — CID 146654884

IUPAC2-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1ccc(C)c(Nc2nc(-c3cccc(Cl)c3)nc3cc[nH]c23)c1
InChIInChI=1S/C20H17ClN4/c1-12-6-7-13(2)17(10-12)24-20-18-16(8-9-22-18)23-19(25-20)14-4-3-5-15(21)11-14/h3-11,22H,1-2H3,(H,23,24,25)
InChIKeyUXCHLEDLGPVMDB-UHFFFAOYSA-N
MW348.84 g/mol
LogP5.64
Rot. Bonds3

About 2-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine

2-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 146654884) has the molecular formula C20H17ClN4 and a molecular weight of 348.84 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID146654884
Molecular FormulaC20H17ClN4
Molecular Weight348.84 g/mol
Exact Mass348.11
IUPAC Name2-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1ccc(C)c(Nc2nc(-c3cccc(Cl)c3)nc3cc[nH]c23)c1
InChIInChI=1S/C20H17ClN4/c1-12-6-7-13(2)17(10-12)24-20-18-16(8-9-22-18)23-19(25-20)14-4-3-5-15(21)11-14/h3-11,22H,1-2H3,(H,23,24,25)
InChIKeyUXCHLEDLGPVMDB-UHFFFAOYSA-N
XLogP5.64
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.84
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 146654884) is 2-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine is Cc1ccc(C)c(Nc2nc(-c3cccc(Cl)c3)nc3cc[nH]c23)c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is UXCHLEDLGPVMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4/c1-12-6-7-13(2)17(10-12)24-20-18-16(8-9-22-18)23-19(25-20)14-4-3-5-15(21)11-14/h3-11,22H,1-2H3,(H,23,24,25).
What are the key properties of 2-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
2-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 348.84 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 146654884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).