3-[4-(cyclohexylmethylsulfonyl)phenyl]-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine

C27H29N3O3S — CID 69377336

IUPAC3-[4-(cyclohexylmethylsulfonyl)phenyl]-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine
SMILESCOc1ccc(-c2nc3nc(C)ccn3c2-c2ccc(S(=O)(=O)CC3CCCCC3)cc2)cc1
InChIInChI=1S/C27H29N3O3S/c1-19-16-17-30-26(25(29-27(30)28-19)21-8-12-23(33-2)13-9-21)22-10-14-24(15-11-22)34(31,32)18-20-6-4-3-5-7-20/h8-17,20H,3-7,18H2,1-2H3
InChIKeyVXPSEQATRLCCKD-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.73
Rot. Bonds6

About 3-[4-(cyclohexylmethylsulfonyl)phenyl]-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine

3-[4-(cyclohexylmethylsulfonyl)phenyl]-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine (PubChem CID 69377336) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 3-[4-(cyclohexylmethylsulfonyl)phenyl]-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-[4-(cyclohexylmethylsulfonyl)phenyl]-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine
PubChem CID69377336
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name3-[4-(cyclohexylmethylsulfonyl)phenyl]-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine
SMILESCOc1ccc(-c2nc3nc(C)ccn3c2-c2ccc(S(=O)(=O)CC3CCCCC3)cc2)cc1
InChIInChI=1S/C27H29N3O3S/c1-19-16-17-30-26(25(29-27(30)28-19)21-8-12-23(33-2)13-9-21)22-10-14-24(15-11-22)34(31,32)18-20-6-4-3-5-7-20/h8-17,20H,3-7,18H2,1-2H3
InChIKeyVXPSEQATRLCCKD-UHFFFAOYSA-N
XLogP5.73
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylmethylsulfonyl)phenyl]-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine?
The IUPAC name of 3-[4-(cyclohexylmethylsulfonyl)phenyl]-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine (CID 69377336) is 3-[4-(cyclohexylmethylsulfonyl)phenyl]-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 3-[4-(cyclohexylmethylsulfonyl)phenyl]-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine?
The canonical SMILES for 3-[4-(cyclohexylmethylsulfonyl)phenyl]-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine is COc1ccc(-c2nc3nc(C)ccn3c2-c2ccc(S(=O)(=O)CC3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[4-(cyclohexylmethylsulfonyl)phenyl]-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine?
The InChIKey is VXPSEQATRLCCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-19-16-17-30-26(25(29-27(30)28-19)21-8-12-23(33-2)13-9-21)22-10-14-24(15-11-22)34(31,32)18-20-6-4-3-5-7-20/h8-17,20H,3-7,18H2,1-2H3.
What are the key properties of 3-[4-(cyclohexylmethylsulfonyl)phenyl]-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine?
3-[4-(cyclohexylmethylsulfonyl)phenyl]-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine has a molecular weight of 475.61 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylmethylsulfonyl)phenyl]-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 69377336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).