3-(3-chloro-4-propylsulfinylphenyl)-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine

C23H22ClN3O2S — CID 69377762

IUPAC3-(3-chloro-4-propylsulfinylphenyl)-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine
SMILESCCCS(=O)c1ccc(-c2c(-c3ccc(OC)cc3)nc3nc(C)ccn23)cc1Cl
InChIInChI=1S/C23H22ClN3O2S/c1-4-13-30(28)20-10-7-17(14-19(20)24)22-21(16-5-8-18(29-3)9-6-16)26-23-25-15(2)11-12-27(22)23/h5-12,14H,4,13H2,1-3H3
InChIKeyNUGZGFQDQJNXDX-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.55
Rot. Bonds6

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

3-(3-chloro-4-propylsulfinylphenyl)-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine (PubChem CID 69377762) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is 3-(3-chloro-4-propylsulfinylphenyl)-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-(3-chloro-4-propylsulfinylphenyl)-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine
PubChem CID69377762
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Name3-(3-chloro-4-propylsulfinylphenyl)-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine
SMILESCCCS(=O)c1ccc(-c2c(-c3ccc(OC)cc3)nc3nc(C)ccn23)cc1Cl
InChIInChI=1S/C23H22ClN3O2S/c1-4-13-30(28)20-10-7-17(14-19(20)24)22-21(16-5-8-18(29-3)9-6-16)26-23-25-15(2)11-12-27(22)23/h5-12,14H,4,13H2,1-3H3
InChIKeyNUGZGFQDQJNXDX-UHFFFAOYSA-N
XLogP5.55
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-propylsulfinylphenyl)-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine?
The IUPAC name of 3-(3-chloro-4-propylsulfinylphenyl)-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine (CID 69377762) is 3-(3-chloro-4-propylsulfinylphenyl)-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 3-(3-chloro-4-propylsulfinylphenyl)-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine?
The canonical SMILES for 3-(3-chloro-4-propylsulfinylphenyl)-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine is CCCS(=O)c1ccc(-c2c(-c3ccc(OC)cc3)nc3nc(C)ccn23)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-propylsulfinylphenyl)-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine?
The InChIKey is NUGZGFQDQJNXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-4-13-30(28)20-10-7-17(14-19(20)24)22-21(16-5-8-18(29-3)9-6-16)26-23-25-15(2)11-12-27(22)23/h5-12,14H,4,13H2,1-3H3.
What are the key properties of 3-(3-chloro-4-propylsulfinylphenyl)-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine?
3-(3-chloro-4-propylsulfinylphenyl)-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine has a molecular weight of 439.97 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-propylsulfinylphenyl)-2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 69377762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).