N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpentanamide

C22H25N5O3 — CID 11718429

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpentanamide
SMILESCc1cc(C(C)(C)CCC(=O)NCc2ccc3c(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)7-6-20(28)24-12-16-4-5-17-18(11-16)30-14-29-17/h4-5,8-11,13H,6-7,12,14H2,1-3H3,(H,24,28)
InChIKeyXMAFEFJOWVCOIY-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.07
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpentanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpentanamide (PubChem CID 11718429) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpentanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpentanamide
PubChem CID11718429
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpentanamide
SMILESCc1cc(C(C)(C)CCC(=O)NCc2ccc3c(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)7-6-20(28)24-12-16-4-5-17-18(11-16)30-14-29-17/h4-5,8-11,13H,6-7,12,14H2,1-3H3,(H,24,28)
InChIKeyXMAFEFJOWVCOIY-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-(1,3-Benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl)benzamide
CID 4521392
N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide
CID 16115747
methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 16116169
2'-[2-(1,3-Benzodioxol-5-Yl)pyrimidin-4-Yl]-5',6'-Dihydrospiro[piperidine-4,7'-Pyrrolo[3,2-C]pyridin]-4'(1'h)-One
CID 53326866
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester
CID 10390369
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16114993
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(6-fluoropyridin-2-yl)-2-piperazineacetamide
CID 16115113
Ethyl 2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]acetate
CID 16115114
2-((R)-1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidin-2-yl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 16115745
4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16115898
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 16115899
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-methyl-2-piperazineacetamide
CID 16115900

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpentanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpentanamide (CID 11718429) is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpentanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpentanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpentanamide is Cc1cc(C(C)(C)CCC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpentanamide?
The InChIKey is XMAFEFJOWVCOIY-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)7-6-20(28)24-12-16-4-5-17-18(11-16)30-14-29-17/h4-5,8-11,13H,6-7,12,14H2,1-3H3,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpentanamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpentanamide has a molecular weight of 407.47 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpentanamide is sourced from PubChem (CID 11718429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).