6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C21H20ClF5N6O — CID 11272049

About 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 11272049) has the molecular formula C21H20ClF5N6O and a molecular weight of 502.88 g/mol. Its IUPAC name is 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
• PubChem CID: 11272049
• Molecular Formula: C21H20ClF5N6O
• Molecular Weight: 502.88 g/mol
• Exact Mass: 502.13
• IUPAC Name: 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
• SMILES: CN(C)CCCOc1cc(F)c(-c2c(Cl)nc(-c3ncccn3)nc2NCC(F)(F)F)c(F)c1
• InChI: InChI=1S/C21H20ClF5N6O/c1-33(2)7-4-8-34-12-9-13(23)15(14(24)10-12)16-17(22)31-20(19-28-5-3-6-29-19)32-18(16)30-11-21(25,26)27/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H,30,31,32)
• InChIKey: CMRXBBZWPSTMEC-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 76.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.88
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The IUPAC name of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 11272049) is 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

What is the SMILES notation for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The canonical SMILES for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CN(C)CCCOc1cc(F)c(-c2c(Cl)nc(-c3ncccn3)nc2NCC(F)(F)F)c(F)c1.

What is the InChIKey of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

The InChIKey is CMRXBBZWPSTMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF5N6O/c1-33(2)7-4-8-34-12-9-13(23)15(14(24)10-12)16-17(22)31-20(19-28-5-3-6-29-19)32-18(16)30-11-21(25,26)27/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H,30,31,32).

What are the key properties of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?

6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 502.88 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 11272049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).