4-[3-(4-chloroanilino)-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol

C21H19ClN4O2 — CID 15988928

IUPAC4-[3-(4-chloroanilino)-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol
SMILESCOc1cc(-c2nc3nc(C)cc(C)n3c2Nc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C21H19ClN4O2/c1-12-10-13(2)26-20(24-16-7-5-15(22)6-8-16)19(25-21(26)23-12)14-4-9-17(27)18(11-14)28-3/h4-11,24,27H,1-3H3
InChIKeyAVABMBLOEJNWII-UHFFFAOYSA-N
MW394.86 g/mol
LogP5.12
Rot. Bonds4

About 4-[3-(4-chloroanilino)-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol

4-[3-(4-chloroanilino)-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol (PubChem CID 15988928) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 4-[3-(4-chloroanilino)-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[3-(4-chloroanilino)-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol
PubChem CID15988928
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name4-[3-(4-chloroanilino)-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol
SMILESCOc1cc(-c2nc3nc(C)cc(C)n3c2Nc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C21H19ClN4O2/c1-12-10-13(2)26-20(24-16-7-5-15(22)6-8-16)19(25-21(26)23-12)14-4-9-17(27)18(11-14)28-3/h4-11,24,27H,1-3H3
InChIKeyAVABMBLOEJNWII-UHFFFAOYSA-N
XLogP5.12
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.86
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloroanilino)-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[3-(4-chloroanilino)-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol (CID 15988928) is 4-[3-(4-chloroanilino)-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[3-(4-chloroanilino)-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[3-(4-chloroanilino)-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol is COc1cc(-c2nc3nc(C)cc(C)n3c2Nc2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 4-[3-(4-chloroanilino)-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol?
The InChIKey is AVABMBLOEJNWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-12-10-13(2)26-20(24-16-7-5-15(22)6-8-16)19(25-21(26)23-12)14-4-9-17(27)18(11-14)28-3/h4-11,24,27H,1-3H3.
What are the key properties of 4-[3-(4-chloroanilino)-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol?
4-[3-(4-chloroanilino)-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol has a molecular weight of 394.86 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloroanilino)-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl]-2-methoxyphenol is sourced from PubChem (CID 15988928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).