bis(N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine);tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)carbamate;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxoethyl)carbamate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-amine

C95H122N24O15 — CID 161188109

About bis(N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine);tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)carbamate;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxoethyl)carbamate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-amine

bis(N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine);tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)carbamate;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxoethyl)carbamate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-amine (PubChem CID 161188109) has the molecular formula C95H122N24O15 and a molecular weight of 1840.17 g/mol. Its IUPAC name is bis(N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine);tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)carbamate;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxoethyl)carbamate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-amine.

Molecular Properties

• Compound Name: bis(N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine);tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)carbamate;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxoethyl)carbamate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-amine
• PubChem CID: 161188109
• Molecular Formula: C95H122N24O15
• Molecular Weight: 1840.17 g/mol
• Exact Mass: 1838.95
• IUPAC Name: bis(N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine);tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)carbamate;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxoethyl)carbamate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-amine
• SMILES: CC(C)(C)OC(=O)N(CC=O)Cc1ccc2c(c1)OCO2.CC(C)(C)OC(=O)N(CCO)Cc1ccc2c(c1)OCO2.Cc1cc(C(C)(C)C(N)=O)nc(-n2ccnc2)n1.Cc1cc(C(C)(C)N)nc(-n2ccnc2)n1.Cc1cc(C(C)(C)NCCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.Cc1cc(C(C)(C)NCCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
• InChI: InChI=1S/2C21H26N6O2.C15H21NO5.C15H19NO5.C12H15N5O.C11H15N5/c2*1-15-10-19(26-20(25-15)27-9-8-23-13-27)21(2,3)24-7-6-22-12-16-4-5-17-18(11-16)29-14-28-17;2*1-15(2,3)21-14(18)16(6-7-17)9-11-4-5-12-13(8-11)20-10-19-12;1-8-6-9(12(2,3)10(13)18)16-11(15-8)17-5-4-14-7-17;1-8-6-9(11(2,3)12)15-10(14-8)16-5-4-13-7-16/h2*4-5,8-11,13,22,24H,6-7,12,14H2,1-3H3;4-5,8,17H,6-7,9-10H2,1-3H3;4-5,7-8H,6,9-10H2,1-3H3;4-7H,1-3H3,(H2,13,18);4-7H,12H2,1-3H3
• InChIKey: UTIYJEFXHWNIOF-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 461.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1840.17
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine);tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)carbamate;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxoethyl)carbamate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-amine?

The IUPAC name of bis(N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine);tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)carbamate;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxoethyl)carbamate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-amine (CID 161188109) is bis(N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine);tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)carbamate;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxoethyl)carbamate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-amine.

What is the SMILES notation for bis(N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine);tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)carbamate;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxoethyl)carbamate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-amine?

The canonical SMILES for bis(N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine);tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)carbamate;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxoethyl)carbamate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-amine is CC(C)(C)OC(=O)N(CC=O)Cc1ccc2c(c1)OCO2.CC(C)(C)OC(=O)N(CCO)Cc1ccc2c(c1)OCO2.Cc1cc(C(C)(C)C(N)=O)nc(-n2ccnc2)n1.Cc1cc(C(C)(C)N)nc(-n2ccnc2)n1.Cc1cc(C(C)(C)NCCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.Cc1cc(C(C)(C)NCCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.

What is the InChIKey of bis(N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine);tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)carbamate;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxoethyl)carbamate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-amine?

The InChIKey is UTIYJEFXHWNIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H26N6O2.C15H21NO5.C15H19NO5.C12H15N5O.C11H15N5/c2*1-15-10-19(26-20(25-15)27-9-8-23-13-27)21(2,3)24-7-6-22-12-16-4-5-17-18(11-16)29-14-28-17;2*1-15(2,3)21-14(18)16(6-7-17)9-11-4-5-12-13(8-11)20-10-19-12;1-8-6-9(12(2,3)10(13)18)16-11(15-8)17-5-4-14-7-17;1-8-6-9(11(2,3)12)15-10(14-8)16-5-4-13-7-16/h2*4-5,8-11,13,22,24H,6-7,12,14H2,1-3H3;4-5,8,17H,6-7,9-10H2,1-3H3;4-5,7-8H,6,9-10H2,1-3H3;4-7H,1-3H3,(H2,13,18);4-7H,12H2,1-3H3.

What are the key properties of bis(N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine);tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)carbamate;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxoethyl)carbamate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-amine?

bis(N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine);tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)carbamate;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxoethyl)carbamate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-amine has a molecular weight of 1840.17 g/mol, XLogP of 11.02, 29 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-yl]ethane-1,2-diamine);tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)carbamate;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-oxoethyl)carbamate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-2-methylpropanamide;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propan-2-amine is sourced from PubChem (CID 161188109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).