3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione

C27H29ClFN7O2 — CID 58458132

About 3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione

3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 58458132) has the molecular formula C27H29ClFN7O2 and a molecular weight of 538.03 g/mol. Its IUPAC name is 3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
• PubChem CID: 58458132
• Molecular Formula: C27H29ClFN7O2
• Molecular Weight: 538.03 g/mol
• Exact Mass: 537.21
• IUPAC Name: 3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
• SMILES: CCn1c(=O)n(-c2c(Cl)cccc2CF)c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc21
• InChI: InChI=1S/C27H29ClFN7O2/c1-4-35-24-20(25(37)36(27(35)38)23-18(15-29)6-5-7-21(23)28)16-30-26(32-24)31-19-8-9-22(17(2)14-19)34-12-10-33(3)11-13-34/h5-9,14,16H,4,10-13,15H2,1-3H3,(H,30,31,32)
• InChIKey: RISJPYGGFWECQE-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 88.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.03
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione?

The IUPAC name of 3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione (CID 58458132) is 3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione is CCn1c(=O)n(-c2c(Cl)cccc2CF)c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc21.

What is the InChIKey of 3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione?

The InChIKey is RISJPYGGFWECQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN7O2/c1-4-35-24-20(25(37)36(27(35)38)23-18(15-29)6-5-7-21(23)28)16-30-26(32-24)31-19-8-9-22(17(2)14-19)34-12-10-33(3)11-13-34/h5-9,14,16H,4,10-13,15H2,1-3H3,(H,30,31,32).

What are the key properties of 3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione?

3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 538.03 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-6-(fluoromethyl)phenyl]-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58458132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).