tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride

C52H57Cl3N12O6 — CID 158983628

About tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride

tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride (PubChem CID 158983628) has the molecular formula C52H57Cl3N12O6 and a molecular weight of 1052.46 g/mol. Its IUPAC name is tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride
• PubChem CID: 158983628
• Molecular Formula: C52H57Cl3N12O6
• Molecular Weight: 1052.46 g/mol
• Exact Mass: 1050.36
• IUPAC Name: tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride
• SMILES: CC(C)(C)OC(=O)NCc1ccc(-c2cnccc2-c2cncnc2)o1.CCOCC.Cl.ClCCl.NCc1ccc(-c2cnccc2-c2cncnc2)o1.NCc1ccc(-c2cnccc2-c2cncnc2)o1
• InChI: InChI=1S/C19H20N4O3.2C14H12N4O.C4H10O.CH2Cl2.ClH/c1-19(2,3)26-18(24)23-10-14-4-5-17(25-14)16-11-20-7-6-15(16)13-8-21-12-22-9-13;2*15-5-11-1-2-14(19-11)13-8-16-4-3-12(13)10-6-17-9-18-7-10;1-3-5-4-2;2-1-3;/h4-9,11-12H,10H2,1-3H3,(H,23,24);2*1-4,6-9H,5,15H2;3-4H2,1-2H3;1H2;1H
• InChIKey: RCPLLGJNZFORKK-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 255.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.46
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride?

The IUPAC name of tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride (CID 158983628) is tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride.

What is the SMILES notation for tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride?

The canonical SMILES for tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride is CC(C)(C)OC(=O)NCc1ccc(-c2cnccc2-c2cncnc2)o1.CCOCC.Cl.ClCCl.NCc1ccc(-c2cnccc2-c2cncnc2)o1.NCc1ccc(-c2cnccc2-c2cncnc2)o1.

What is the InChIKey of tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride?

The InChIKey is RCPLLGJNZFORKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3.2C14H12N4O.C4H10O.CH2Cl2.ClH/c1-19(2,3)26-18(24)23-10-14-4-5-17(25-14)16-11-20-7-6-15(16)13-8-21-12-22-9-13;2*15-5-11-1-2-14(19-11)13-8-16-4-3-12(13)10-6-17-9-18-7-10;1-3-5-4-2;2-1-3;/h4-9,11-12H,10H2,1-3H3,(H,23,24);2*1-4,6-9H,5,15H2;3-4H2,1-2H3;1H2;1H.

What are the key properties of tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride?

tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride has a molecular weight of 1052.46 g/mol, XLogP of 11.22, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyrimidin-5-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride is sourced from PubChem (CID 158983628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).