4-chloro-6-(cyclohexyloxymethyl)-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine

C20H22ClN3O — CID 59121903

IUPAC4-chloro-6-(cyclohexyloxymethyl)-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine
SMILESCn1c(COC2CCCCC2)cc2c(Cl)nc(-c3ccccc3)nc21
InChIInChI=1S/C20H22ClN3O/c1-24-15(13-25-16-10-6-3-7-11-16)12-17-18(21)22-19(23-20(17)24)14-8-4-2-5-9-14/h2,4-5,8-9,12,16H,3,6-7,10-11,13H2,1H3
InChIKeyRELMUNPGOVOGOZ-UHFFFAOYSA-N
MW355.87 g/mol
LogP5.14
Rot. Bonds4

About 4-chloro-6-(cyclohexyloxymethyl)-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine

4-chloro-6-(cyclohexyloxymethyl)-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 59121903) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 4-chloro-6-(cyclohexyloxymethyl)-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-(cyclohexyloxymethyl)-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID59121903
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name4-chloro-6-(cyclohexyloxymethyl)-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine
SMILESCn1c(COC2CCCCC2)cc2c(Cl)nc(-c3ccccc3)nc21
InChIInChI=1S/C20H22ClN3O/c1-24-15(13-25-16-10-6-3-7-11-16)12-17-18(21)22-19(23-20(17)24)14-8-4-2-5-9-14/h2,4-5,8-9,12,16H,3,6-7,10-11,13H2,1H3
InChIKeyRELMUNPGOVOGOZ-UHFFFAOYSA-N
XLogP5.14
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(cyclohexyloxymethyl)-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-6-(cyclohexyloxymethyl)-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine (CID 59121903) is 4-chloro-6-(cyclohexyloxymethyl)-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-6-(cyclohexyloxymethyl)-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-6-(cyclohexyloxymethyl)-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine is Cn1c(COC2CCCCC2)cc2c(Cl)nc(-c3ccccc3)nc21.
What is the InChIKey of 4-chloro-6-(cyclohexyloxymethyl)-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is RELMUNPGOVOGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-24-15(13-25-16-10-6-3-7-11-16)12-17-18(21)22-19(23-20(17)24)14-8-4-2-5-9-14/h2,4-5,8-9,12,16H,3,6-7,10-11,13H2,1H3.
What are the key properties of 4-chloro-6-(cyclohexyloxymethyl)-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine?
4-chloro-6-(cyclohexyloxymethyl)-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 355.87 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(cyclohexyloxymethyl)-7-methyl-2-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 59121903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).