6-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine;hydrochloride

C21H17Cl2N5O2 — CID 67619675

IUPAC6-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine;hydrochloride
SMILESCNc1nc(-n2ccnc2)nc(-c2ccc3c(c2)OCO3)c1-c1ccc(Cl)cc1.Cl
InChIInChI=1S/C21H16ClN5O2.ClH/c1-23-20-18(13-2-5-15(22)6-3-13)19(25-21(26-20)27-9-8-24-11-27)14-4-7-16-17(10-14)29-12-28-16;/h2-11H,12H2,1H3,(H,23,25,26);1H
InChIKeyKIHLZLZNEYVIQR-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.84
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine;hydrochloride

6-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine;hydrochloride (PubChem CID 67619675) has the molecular formula C21H17Cl2N5O2 and a molecular weight of 442.31 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine;hydrochloride
PubChem CID67619675
Molecular FormulaC21H17Cl2N5O2
Molecular Weight442.31 g/mol
Exact Mass441.08
IUPAC Name6-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine;hydrochloride
SMILESCNc1nc(-n2ccnc2)nc(-c2ccc3c(c2)OCO3)c1-c1ccc(Cl)cc1.Cl
InChIInChI=1S/C21H16ClN5O2.ClH/c1-23-20-18(13-2-5-15(22)6-3-13)19(25-21(26-20)27-9-8-24-11-27)14-4-7-16-17(10-14)29-12-28-16;/h2-11H,12H2,1H3,(H,23,25,26);1H
InChIKeyKIHLZLZNEYVIQR-UHFFFAOYSA-N
XLogP4.84
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine;hydrochloride?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine;hydrochloride (CID 67619675) is 6-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine;hydrochloride?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine;hydrochloride is CNc1nc(-n2ccnc2)nc(-c2ccc3c(c2)OCO3)c1-c1ccc(Cl)cc1.Cl.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine;hydrochloride?
The InChIKey is KIHLZLZNEYVIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2.ClH/c1-23-20-18(13-2-5-15(22)6-3-13)19(25-21(26-20)27-9-8-24-11-27)14-4-7-16-17(10-14)29-12-28-16;/h2-11H,12H2,1H3,(H,23,25,26);1H.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine;hydrochloride?
6-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine;hydrochloride has a molecular weight of 442.31 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 67619675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).