ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene

C27H52FN7O — CID 142996707

About ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene

ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene (PubChem CID 142996707) has the molecular formula C27H52FN7O and a molecular weight of 509.76 g/mol. Its IUPAC name is ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene.

Molecular Properties

• Compound Name: ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene
• PubChem CID: 142996707
• Molecular Formula: C27H52FN7O
• Molecular Weight: 509.76 g/mol
• Exact Mass: 509.42
• IUPAC Name: ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene
• SMILES: C/N=C/CF.C=CC.CC.CC.CCCC1=C(Cn2ccnc2)N=CN(/N=C(\N)C(CCC)OC)C1
• InChI: InChI=1S/C17H28N6O.C3H6FN.C3H6.2C2H6/c1-4-6-14-10-23(21-17(18)16(24-3)7-5-2)13-20-15(14)11-22-9-8-19-12-22;1-5-3-2-4;1-3-2;2*1-2/h8-9,12-13,16H,4-7,10-11H2,1-3H3,(H2,18,21);3H,2H2,1H3;3H,1H2,2H3;2*1-2H3/b;5-3+
• InChIKey: XIMBTYSXBCHJRT-ARUZQLKDSA-N
• XLogP: 6.27
• TPSA: 93.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.76
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene?

The IUPAC name of ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene (CID 142996707) is ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene.

What is the SMILES notation for ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene?

The canonical SMILES for ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene is C/N=C/CF.C=CC.CC.CC.CCCC1=C(Cn2ccnc2)N=CN(/N=C(\N)C(CCC)OC)C1.

What is the InChIKey of ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene?

The InChIKey is XIMBTYSXBCHJRT-ARUZQLKDSA-N. The full InChI is InChI=1S/C17H28N6O.C3H6FN.C3H6.2C2H6/c1-4-6-14-10-23(21-17(18)16(24-3)7-5-2)13-20-15(14)11-22-9-8-19-12-22;1-5-3-2-4;1-3-2;2*1-2/h8-9,12-13,16H,4-7,10-11H2,1-3H3,(H2,18,21);3H,2H2,1H3;3H,1H2,2H3;2*1-2H3/b;5-3+;;;.

What are the key properties of ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene?

ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene has a molecular weight of 509.76 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-fluoro-N-methylethanimine;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methoxypentanimidamide;prop-1-ene is sourced from PubChem (CID 142996707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).