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

C22H25N5O3 — CID 58654347

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropyl]propanamide
SMILESCc1cc(C(C)(C)CNC(=O)CCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C22H25N5O3/c1-15-10-19(26-21(25-15)27-9-8-23-13-27)22(2,3)12-24-20(28)7-5-16-4-6-17-18(11-16)30-14-29-17/h4,6,8-11,13H,5,7,12,14H2,1-3H3,(H,24,28)
InChIKeyBAYVCDHNCNECJU-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.73
Rot. Bonds7

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

3-(1,3-benzodioxol-5-yl)-N-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropyl]propanamide (PubChem CID 58654347) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropyl]propanamide
PubChem CID58654347
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropyl]propanamide
SMILESCc1cc(C(C)(C)CNC(=O)CCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C22H25N5O3/c1-15-10-19(26-21(25-15)27-9-8-23-13-27)22(2,3)12-24-20(28)7-5-16-4-6-17-18(11-16)30-14-29-17/h4,6,8-11,13H,5,7,12,14H2,1-3H3,(H,24,28)
InChIKeyBAYVCDHNCNECJU-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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropyl]propanamide (CID 58654347) is 3-(1,3-benzodioxol-5-yl)-N-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropyl]propanamide is Cc1cc(C(C)(C)CNC(=O)CCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropyl]propanamide?
The InChIKey is BAYVCDHNCNECJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-15-10-19(26-21(25-15)27-9-8-23-13-27)22(2,3)12-24-20(28)7-5-16-4-6-17-18(11-16)30-14-29-17/h4,6,8-11,13H,5,7,12,14H2,1-3H3,(H,24,28).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropyl]propanamide 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 3-(1,3-benzodioxol-5-yl)-N-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropyl]propanamide is sourced from PubChem (CID 58654347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).