4-[(2S,5R)-4-[1-[4-(bromomethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

C24H27BrN6O — CID 156628033

About 4-[(2S,5R)-4-[1-[4-(bromomethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

4-[(2S,5R)-4-[1-[4-(bromomethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (PubChem CID 156628033) has the molecular formula C24H27BrN6O and a molecular weight of 495.43 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[1-[4-(bromomethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-4-[1-[4-(bromomethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• PubChem CID: 156628033
• Molecular Formula: C24H27BrN6O
• Molecular Weight: 495.43 g/mol
• Exact Mass: 494.14
• IUPAC Name: 4-[(2S,5R)-4-[1-[4-(bromomethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(C)c3ccc(CBr)cc3)C[C@@H]1C)nc(=O)n2C
• InChI: InChI=1S/C24H27BrN6O/c1-15-14-31(16(2)13-30(15)17(3)19-8-6-18(12-25)7-9-19)23-22-20(29(5)24(32)28-23)10-11-21(26-4)27-22/h6-11,15-17H,12-14H2,1-3,5H3/t15-,16+,17?/m1/s1
• InChIKey: BMLMDVRVNNHPJD-GARXDOFDSA-N
• XLogP: 4.43
• TPSA: 58.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.43
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[1-[4-(bromomethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The IUPAC name of 4-[(2S,5R)-4-[1-[4-(bromomethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (CID 156628033) is 4-[(2S,5R)-4-[1-[4-(bromomethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

What is the SMILES notation for 4-[(2S,5R)-4-[1-[4-(bromomethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The canonical SMILES for 4-[(2S,5R)-4-[1-[4-(bromomethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(C)c3ccc(CBr)cc3)C[C@@H]1C)nc(=O)n2C.

What is the InChIKey of 4-[(2S,5R)-4-[1-[4-(bromomethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The InChIKey is BMLMDVRVNNHPJD-GARXDOFDSA-N. The full InChI is InChI=1S/C24H27BrN6O/c1-15-14-31(16(2)13-30(15)17(3)19-8-6-18(12-25)7-9-19)23-22-20(29(5)24(32)28-23)10-11-21(26-4)27-22/h6-11,15-17H,12-14H2,1-3,5H3/t15-,16+,17?/m1/s1.

What are the key properties of 4-[(2S,5R)-4-[1-[4-(bromomethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

4-[(2S,5R)-4-[1-[4-(bromomethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one has a molecular weight of 495.43 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-4-[1-[4-(bromomethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 156628033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).