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

C20H22N4O2 — CID 25000367

IUPAC2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one
SMILESCc1cccc2nc(-c3cccnc3N3CCN(C)C(C)C3)oc(=O)c12
InChIInChI=1S/C20H22N4O2/c1-13-6-4-8-16-17(13)20(25)26-19(22-16)15-7-5-9-21-18(15)24-11-10-23(3)14(2)12-24/h4-9,14H,10-12H2,1-3H3
InChIKeyRYSVIMKWHRELLC-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.70
Rot. Bonds2

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

2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one (PubChem CID 25000367) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one
PubChem CID25000367
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one
SMILESCc1cccc2nc(-c3cccnc3N3CCN(C)C(C)C3)oc(=O)c12
InChIInChI=1S/C20H22N4O2/c1-13-6-4-8-16-17(13)20(25)26-19(22-16)15-7-5-9-21-18(15)24-11-10-23(3)14(2)12-24/h4-9,14H,10-12H2,1-3H3
InChIKeyRYSVIMKWHRELLC-UHFFFAOYSA-N
XLogP2.70
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one (CID 25000367) is 2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one is Cc1cccc2nc(-c3cccnc3N3CCN(C)C(C)C3)oc(=O)c12.
What is the InChIKey of 2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one?
The InChIKey is RYSVIMKWHRELLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-13-6-4-8-16-17(13)20(25)26-19(22-16)15-7-5-9-21-18(15)24-11-10-23(3)14(2)12-24/h4-9,14H,10-12H2,1-3H3.
What are the key properties of 2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one?
2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one has a molecular weight of 350.42 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 25000367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).