2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide

C19H20N6O3 — CID 11596038

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide
SMILESCc1cc(CNC(=O)CNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C19H20N6O3/c1-13-6-15(24-19(23-13)25-5-4-20-11-25)9-22-18(26)10-21-8-14-2-3-16-17(7-14)28-12-27-16/h2-7,11,21H,8-10,12H2,1H3,(H,22,26)
InChIKeyZXXCVNNUMJNQIW-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.11
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide (PubChem CID 11596038) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide
PubChem CID11596038
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide
SMILESCc1cc(CNC(=O)CNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C19H20N6O3/c1-13-6-15(24-19(23-13)25-5-4-20-11-25)9-22-18(26)10-21-8-14-2-3-16-17(7-14)28-12-27-16/h2-7,11,21H,8-10,12H2,1H3,(H,22,26)
InChIKeyZXXCVNNUMJNQIW-UHFFFAOYSA-N
XLogP1.11
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide
CID 16115747
2-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-4-pyrimidinamine
CID 3234998
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
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
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
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-[(phenylmethoxy)carbonyl]piperazine-2-acetamide
CID 16116046

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide (CID 11596038) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide is Cc1cc(CNC(=O)CNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide?
The InChIKey is ZXXCVNNUMJNQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-13-6-15(24-19(23-13)25-5-4-20-11-25)9-22-18(26)10-21-8-14-2-3-16-17(7-14)28-12-27-16/h2-7,11,21H,8-10,12H2,1H3,(H,22,26).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide has a molecular weight of 380.41 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]acetamide is sourced from PubChem (CID 11596038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).