N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine

C22H27N5O2 — CID 11524032

IUPACN-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine
SMILESCc1cc(C(C)(C)CNCCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C22H27N5O2/c1-16-11-20(26-21(25-16)27-10-9-24-14-27)22(2,3)13-23-8-4-5-17-6-7-18-19(12-17)29-15-28-18/h6-7,9-12,14,23H,4-5,8,13,15H2,1-3H3
InChIKeyLNGWCIANFQJVCL-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.20
Rot. Bonds8

About N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine

N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine (PubChem CID 11524032) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine
PubChem CID11524032
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine
SMILESCc1cc(C(C)(C)CNCCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C22H27N5O2/c1-16-11-20(26-21(25-16)27-10-9-24-14-27)22(2,3)13-23-8-4-5-17-6-7-18-19(12-17)29-15-28-18/h6-7,9-12,14,23H,4-5,8,13,15H2,1-3H3
InChIKeyLNGWCIANFQJVCL-UHFFFAOYSA-N
XLogP3.20
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine (CID 11524032) is N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine is Cc1cc(C(C)(C)CNCCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine?
The InChIKey is LNGWCIANFQJVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16-11-20(26-21(25-16)27-10-9-24-14-27)22(2,3)13-23-8-4-5-17-6-7-18-19(12-17)29-15-28-18/h6-7,9-12,14,23H,4-5,8,13,15H2,1-3H3.
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine?
N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine has a molecular weight of 393.49 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 11524032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).