5-[[2-[4-chloro-3-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C25H28ClN7O2 — CID 66659264

About 5-[[2-[4-chloro-3-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[2-[4-chloro-3-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659264) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is 5-[[2-[4-chloro-3-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 5-[[2-[4-chloro-3-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• PubChem CID: 66659264
• Molecular Formula: C25H28ClN7O2
• Molecular Weight: 494.00 g/mol
• Exact Mass: 493.20
• IUPAC Name: 5-[[2-[4-chloro-3-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• SMILES: Cc1cnc(Nc2ccc(Cl)c(N3CC(C)N(C)C(C)C3)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
• InChI: InChI=1S/C25H28ClN7O2/c1-14-11-27-24(31-23(14)28-17-6-8-22-20(9-17)30-25(34)35-22)29-18-5-7-19(26)21(10-18)33-12-15(2)32(4)16(3)13-33/h5-11,15-16H,12-13H2,1-4H3,(H,30,34)(H2,27,28,29,31)
• InChIKey: RPPCGMACYIMFEI-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 102.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.00
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-chloro-3-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The IUPAC name of 5-[[2-[4-chloro-3-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659264) is 5-[[2-[4-chloro-3-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 5-[[2-[4-chloro-3-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 5-[[2-[4-chloro-3-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc(Cl)c(N3CC(C)N(C)C(C)C3)c2)nc1Nc1ccc2oc(=O)[nH]c2c1.

What is the InChIKey of 5-[[2-[4-chloro-3-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The InChIKey is RPPCGMACYIMFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-14-11-27-24(31-23(14)28-17-6-8-22-20(9-17)30-25(34)35-22)29-18-5-7-19(26)21(10-18)33-12-15(2)32(4)16(3)13-33/h5-11,15-16H,12-13H2,1-4H3,(H,30,34)(H2,27,28,29,31).

What are the key properties of 5-[[2-[4-chloro-3-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

5-[[2-[4-chloro-3-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 494.00 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-chloro-3-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).