4-N-[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

C23H29ClFN7O — CID 130197350

About 4-N-[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

4-N-[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (PubChem CID 130197350) has the molecular formula C23H29ClFN7O and a molecular weight of 473.98 g/mol. Its IUPAC name is 4-N-[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 4-N-[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
• PubChem CID: 130197350
• Molecular Formula: C23H29ClFN7O
• Molecular Weight: 473.98 g/mol
• Exact Mass: 473.21
• IUPAC Name: 4-N-[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1cc(Nc2ccc(F)c(Cl)c2)nc(C)n1
• InChI: InChI=1S/C23H29ClFN7O/c1-14-27-22(29-15-6-7-17(25)16(24)10-15)13-23(28-14)30-19-11-18(26)20(12-21(19)33-5)32(4)9-8-31(2)3/h6-7,10-13H,8-9,26H2,1-5H3,(H2,27,28,29,30)
• InChIKey: INFVDAVOIPVTES-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 91.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.98
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The IUPAC name of 4-N-[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (CID 130197350) is 4-N-[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.

What is the SMILES notation for 4-N-[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The canonical SMILES for 4-N-[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1cc(Nc2ccc(F)c(Cl)c2)nc(C)n1.

What is the InChIKey of 4-N-[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The InChIKey is INFVDAVOIPVTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN7O/c1-14-27-22(29-15-6-7-17(25)16(24)10-15)13-23(28-14)30-19-11-18(26)20(12-21(19)33-5)32(4)9-8-31(2)3/h6-7,10-13H,8-9,26H2,1-5H3,(H2,27,28,29,30).

What are the key properties of 4-N-[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

4-N-[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 473.98 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 130197350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).