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

C21H16ClN5O2 — CID 54283001

IUPACN-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine
SMILESCN(c1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN5O2/c1-26(16-6-7-18-19(10-16)29-13-28-18)20-17(14-2-4-15(22)5-3-14)11-24-21(25-20)27-9-8-23-12-27/h2-12H,13H2,1H3
InChIKeyRSCCEBHLVFQKBA-UHFFFAOYSA-N
MW405.85 g/mol
LogP4.48
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine (PubChem CID 54283001) has the molecular formula C21H16ClN5O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine
PubChem CID54283001
Molecular FormulaC21H16ClN5O2
Molecular Weight405.85 g/mol
Exact Mass405.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine
SMILESCN(c1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN5O2/c1-26(16-6-7-18-19(10-16)29-13-28-18)20-17(14-2-4-15(22)5-3-14)11-24-21(25-20)27-9-8-23-12-27/h2-12H,13H2,1H3
InChIKeyRSCCEBHLVFQKBA-UHFFFAOYSA-N
XLogP4.48
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine (CID 54283001) is N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine is CN(c1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ncc1-c1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine?
The InChIKey is RSCCEBHLVFQKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2/c1-26(16-6-7-18-19(10-16)29-13-28-18)20-17(14-2-4-15(22)5-3-14)11-24-21(25-20)27-9-8-23-12-27/h2-12H,13H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine?
N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine has a molecular weight of 405.85 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine is sourced from PubChem (CID 54283001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).