5-chloro-4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine

C15H12Cl3N3O — CID 54587439

IUPAC5-chloro-4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1cc(-c2nc(C)nc3[nH]c(C)c(Cl)c23)c(Cl)cc1Cl
InChIInChI=1S/C15H12Cl3N3O/c1-6-13(18)12-14(20-7(2)21-15(12)19-6)8-4-11(22-3)10(17)5-9(8)16/h4-5H,1-3H3,(H,19,20,21)
InChIKeyAXILFFFRRPESNK-UHFFFAOYSA-N
MW356.64 g/mol
LogP5.21
Rot. Bonds2

About 5-chloro-4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine

5-chloro-4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 54587439) has the molecular formula C15H12Cl3N3O and a molecular weight of 356.64 g/mol. Its IUPAC name is 5-chloro-4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-chloro-4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID54587439
Molecular FormulaC15H12Cl3N3O
Molecular Weight356.64 g/mol
Exact Mass355.00
IUPAC Name5-chloro-4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1cc(-c2nc(C)nc3[nH]c(C)c(Cl)c23)c(Cl)cc1Cl
InChIInChI=1S/C15H12Cl3N3O/c1-6-13(18)12-14(20-7(2)21-15(12)19-6)8-4-11(22-3)10(17)5-9(8)16/h4-5H,1-3H3,(H,19,20,21)
InChIKeyAXILFFFRRPESNK-UHFFFAOYSA-N
XLogP5.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-Dichloro-5-Methoxyphenyl)-6-Methylpyrimidin-2-Amine
CID 52940058
4-(2,4-Dichloro-5-methoxy-phenyl)-2-(2-diethylamino-ethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 24875749
4-(2,4-Dichloro-5-Methoxyphenyl)-2-Methyl-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile
CID 52940059
4-(2,4-Dichloro-5-Methoxyphenyl)-2,6-Dimethyl-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile
CID 52940060
4-(2,4-Dichloro-5-methoxy-phenyl)-2-(2-diethylamino-ethoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 24875750
4-Chloro-6-(2,4-dichloro-5-methoxyphenyl)-2-pyrimidinamine
CID 46914445
4-(2,4-dichloro-5-methoxyphenyl)-6-ethyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 44160267
1-[4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethanone
CID 54584504
4-(2,4-dichloro-5-methoxyphenyl)-5-fluoro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 54584505
5-chloro-4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 54584506
4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 54580562
4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 54581561

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-chloro-4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine (CID 54587439) is 5-chloro-4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-chloro-4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-chloro-4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine is COc1cc(-c2nc(C)nc3[nH]c(C)c(Cl)c23)c(Cl)cc1Cl.
What is the InChIKey of 5-chloro-4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is AXILFFFRRPESNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3N3O/c1-6-13(18)12-14(20-7(2)21-15(12)19-6)8-4-11(22-3)10(17)5-9(8)16/h4-5H,1-3H3,(H,19,20,21).
What are the key properties of 5-chloro-4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine?
5-chloro-4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 356.64 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 54587439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).