N-(2,6-difluorophenyl)-N-[2-methyl-5-(methylaminomethyl)-6-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]pyrimidin-4-yl]formamide;ethane;formaldehyde

C31H43F2N5O2 — CID 143302428

About N-(2,6-difluorophenyl)-N-[2-methyl-5-(methylaminomethyl)-6-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]pyrimidin-4-yl]formamide;ethane;formaldehyde

N-(2,6-difluorophenyl)-N-[2-methyl-5-(methylaminomethyl)-6-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]pyrimidin-4-yl]formamide;ethane;formaldehyde (PubChem CID 143302428) has the molecular formula C31H43F2N5O2 and a molecular weight of 555.71 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-N-[2-methyl-5-(methylaminomethyl)-6-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]pyrimidin-4-yl]formamide;ethane;formaldehyde.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-N-[2-methyl-5-(methylaminomethyl)-6-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]pyrimidin-4-yl]formamide;ethane;formaldehyde
• PubChem CID: 143302428
• Molecular Formula: C31H43F2N5O2
• Molecular Weight: 555.71 g/mol
• Exact Mass: 555.34
• IUPAC Name: N-(2,6-difluorophenyl)-N-[2-methyl-5-(methylaminomethyl)-6-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]pyrimidin-4-yl]formamide;ethane;formaldehyde
• SMILES: C=C(NCCC)c1ccc(C)c(-c2nc(C)nc(N(C=O)c3c(F)cccc3F)c2CNC)c1.C=O.CC.CC
• InChI: InChI=1S/C26H29F2N5O.2C2H6.CH2O/c1-6-12-30-17(3)19-11-10-16(2)20(13-19)24-21(14-29-5)26(32-18(4)31-24)33(15-34)25-22(27)8-7-9-23(25)28;3*1-2/h7-11,13,15,29-30H,3,6,12,14H2,1-2,4-5H3;2*1-2H3;1H2
• InChIKey: AESIUNBXAIJMPS-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.71
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-N-[2-methyl-5-(methylaminomethyl)-6-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]pyrimidin-4-yl]formamide;ethane;formaldehyde?

The IUPAC name of N-(2,6-difluorophenyl)-N-[2-methyl-5-(methylaminomethyl)-6-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]pyrimidin-4-yl]formamide;ethane;formaldehyde (CID 143302428) is N-(2,6-difluorophenyl)-N-[2-methyl-5-(methylaminomethyl)-6-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]pyrimidin-4-yl]formamide;ethane;formaldehyde.

What is the SMILES notation for N-(2,6-difluorophenyl)-N-[2-methyl-5-(methylaminomethyl)-6-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]pyrimidin-4-yl]formamide;ethane;formaldehyde?

The canonical SMILES for N-(2,6-difluorophenyl)-N-[2-methyl-5-(methylaminomethyl)-6-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]pyrimidin-4-yl]formamide;ethane;formaldehyde is C=C(NCCC)c1ccc(C)c(-c2nc(C)nc(N(C=O)c3c(F)cccc3F)c2CNC)c1.C=O.CC.CC.

What is the InChIKey of N-(2,6-difluorophenyl)-N-[2-methyl-5-(methylaminomethyl)-6-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]pyrimidin-4-yl]formamide;ethane;formaldehyde?

The InChIKey is AESIUNBXAIJMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O.2C2H6.CH2O/c1-6-12-30-17(3)19-11-10-16(2)20(13-19)24-21(14-29-5)26(32-18(4)31-24)33(15-34)25-22(27)8-7-9-23(25)28;3*1-2/h7-11,13,15,29-30H,3,6,12,14H2,1-2,4-5H3;2*1-2H3;1H2.

What are the key properties of N-(2,6-difluorophenyl)-N-[2-methyl-5-(methylaminomethyl)-6-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]pyrimidin-4-yl]formamide;ethane;formaldehyde?

N-(2,6-difluorophenyl)-N-[2-methyl-5-(methylaminomethyl)-6-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]pyrimidin-4-yl]formamide;ethane;formaldehyde has a molecular weight of 555.71 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-N-[2-methyl-5-(methylaminomethyl)-6-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]pyrimidin-4-yl]formamide;ethane;formaldehyde is sourced from PubChem (CID 143302428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).