2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C18H25N7O2 — CID 131949792

About 2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 131949792) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is 2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 131949792
• Molecular Formula: C18H25N7O2
• Molecular Weight: 371.45 g/mol
• Exact Mass: 371.21
• IUPAC Name: 2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: CN(C)C1=NC2(CCN(C(=O)/C=C/c3cnc(N(C)C)nc3)CC2)C(=O)N1
• InChI: InChI=1S/C18H25N7O2/c1-23(2)16-19-11-13(12-20-16)5-6-14(26)25-9-7-18(8-10-25)15(27)21-17(22-18)24(3)4/h5-6,11-12H,7-10H2,1-4H3,(H,21,22,27)/b6-5+
• InChIKey: NXISUIGDYQNRJF-AATRIKPKSA-N
• XLogP: -0.04
• TPSA: 94.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.45
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 131949792) is 2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CN(C)C1=NC2(CCN(C(=O)/C=C/c3cnc(N(C)C)nc3)CC2)C(=O)N1.

What is the InChIKey of 2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is NXISUIGDYQNRJF-AATRIKPKSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-23(2)16-19-11-13(12-20-16)5-6-14(26)25-9-7-18(8-10-25)15(27)21-17(22-18)24(3)4/h5-6,11-12H,7-10H2,1-4H3,(H,21,22,27)/b6-5+.

What are the key properties of 2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 371.45 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-8-[(E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 131949792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).