1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one

C21H21ClN6O2 — CID 159875675

About 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one

1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one (PubChem CID 159875675) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
• PubChem CID: 159875675
• Molecular Formula: C21H21ClN6O2
• Molecular Weight: 424.89 g/mol
• Exact Mass: 424.14
• IUPAC Name: 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2nc(OC)ncc2Cl)ncc1C
• InChI: InChI=1S/C21H21ClN6O2/c1-5-15(29)9-14-8-12(2)6-7-17(14)25-18-13(3)10-23-20(26-18)27-19-16(22)11-24-21(28-19)30-4/h5-8,10-11H,1,9H2,2-4H3,(H2,23,24,25,26,27,28)
• InChIKey: QIHXUYWWLQMDSP-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 101.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.89
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?

The IUPAC name of 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one (CID 159875675) is 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one.

What is the SMILES notation for 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?

The canonical SMILES for 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2nc(OC)ncc2Cl)ncc1C.

What is the InChIKey of 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?

The InChIKey is QIHXUYWWLQMDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c1-5-15(29)9-14-8-12(2)6-7-17(14)25-18-13(3)10-23-20(26-18)27-19-16(22)11-24-21(28-19)30-4/h5-8,10-11H,1,9H2,2-4H3,(H2,23,24,25,26,27,28).

What are the key properties of 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?

1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one has a molecular weight of 424.89 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one is sourced from PubChem (CID 159875675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).