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

C22H25N5O3 — CID 11690001

IUPACN-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide
SMILESCc1cc(C(C)(C)C(=O)NCCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C22H25N5O3/c1-15-11-19(26-21(25-15)27-10-9-23-13-27)22(2,3)20(28)24-8-4-5-16-6-7-17-18(12-16)30-14-29-17/h6-7,9-13H,4-5,8,14H2,1-3H3,(H,24,28)
InChIKeyQMOLHXQIXFPXHJ-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.73
Rot. Bonds7

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

N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide (PubChem CID 11690001) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide
PubChem CID11690001
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide
SMILESCc1cc(C(C)(C)C(=O)NCCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C22H25N5O3/c1-15-11-19(26-21(25-15)27-10-9-23-13-27)22(2,3)20(28)24-8-4-5-16-6-7-17-18(12-16)30-14-29-17/h6-7,9-13H,4-5,8,14H2,1-3H3,(H,24,28)
InChIKeyQMOLHXQIXFPXHJ-UHFFFAOYSA-N
XLogP2.73
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.73
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-methylpropanamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide (CID 11690001) is N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide is Cc1cc(C(C)(C)C(=O)NCCCc2ccc3c(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-methylpropanamide?
The InChIKey is QMOLHXQIXFPXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-15-11-19(26-21(25-15)27-10-9-23-13-27)22(2,3)20(28)24-8-4-5-16-6-7-17-18(12-16)30-14-29-17/h6-7,9-13H,4-5,8,14H2,1-3H3,(H,24,28).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide?
N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide has a molecular weight of 407.47 g/mol, XLogP of 2.73, 7 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-methylpropanamide is sourced from PubChem (CID 11690001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).