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

C24H27N7O3 — CID 66659528

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

5-[[2-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659528) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 5-[[2-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 5-[[2-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• PubChem CID: 66659528
• Molecular Formula: C24H27N7O3
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.22
• IUPAC Name: 5-[[2-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• SMILES: Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(CO)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
• InChI: InChI=1S/C24H27N7O3/c1-15-13-25-23(29-22(15)26-18-4-6-21-19(12-18)28-24(33)34-21)27-17-3-5-20(16(11-17)14-32)31-9-7-30(2)8-10-31/h3-6,11-13,32H,7-10,14H2,1-2H3,(H,28,33)(H2,25,26,27,29)
• InChIKey: OUFIKVZDOJGXDL-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 122.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[2-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659528) is 5-[[2-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

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

The canonical SMILES for 5-[[2-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(CO)c2)nc1Nc1ccc2oc(=O)[nH]c2c1.

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

The InChIKey is OUFIKVZDOJGXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-15-13-25-23(29-22(15)26-18-4-6-21-19(12-18)28-24(33)34-21)27-17-3-5-20(16(11-17)14-32)31-9-7-30(2)8-10-31/h3-6,11-13,32H,7-10,14H2,1-2H3,(H,28,33)(H2,25,26,27,29).

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

5-[[2-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 461.53 g/mol, XLogP of 2.95, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).