5-methyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one

C19H20N4O2 — CID 24999724

IUPAC5-methyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESCc1cccc2nc(-c3cccnc3N3CCN(C)CC3)oc(=O)c12
InChIInChI=1S/C19H20N4O2/c1-13-5-3-7-15-16(13)19(24)25-18(21-15)14-6-4-8-20-17(14)23-11-9-22(2)10-12-23/h3-8H,9-12H2,1-2H3
InChIKeyZWESQOOMHYUWCU-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.31
Rot. Bonds2

About 5-methyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one

5-methyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one (PubChem CID 24999724) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 5-methyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-methyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one
PubChem CID24999724
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name5-methyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESCc1cccc2nc(-c3cccnc3N3CCN(C)CC3)oc(=O)c12
InChIInChI=1S/C19H20N4O2/c1-13-5-3-7-15-16(13)19(24)25-18(21-15)14-6-4-8-20-17(14)23-11-9-22(2)10-12-23/h3-8H,9-12H2,1-2H3
InChIKeyZWESQOOMHYUWCU-UHFFFAOYSA-N
XLogP2.31
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?
The IUPAC name of 5-methyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one (CID 24999724) is 5-methyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-methyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 5-methyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one is Cc1cccc2nc(-c3cccnc3N3CCN(C)CC3)oc(=O)c12.
What is the InChIKey of 5-methyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?
The InChIKey is ZWESQOOMHYUWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-13-5-3-7-15-16(13)19(24)25-18(21-15)14-6-4-8-20-17(14)23-11-9-22(2)10-12-23/h3-8H,9-12H2,1-2H3.
What are the key properties of 5-methyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?
5-methyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one has a molecular weight of 336.40 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 24999724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).