4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one

C20H23N5O3 — CID 75768443

IUPAC4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)(C(=O)N2CCN(c3ncccn3)CC2)Oc2ccccc21
InChIInChI=1S/C20H23N5O3/c1-3-25-15-7-4-5-8-16(15)28-20(2,18(25)27)17(26)23-11-13-24(14-12-23)19-21-9-6-10-22-19/h4-10H,3,11-14H2,1-2H3
InChIKeyKWCYVGYWOSPMHZ-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.33
Rot. Bonds3

About 4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one

4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one (PubChem CID 75768443) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
PubChem CID75768443
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)(C(=O)N2CCN(c3ncccn3)CC2)Oc2ccccc21
InChIInChI=1S/C20H23N5O3/c1-3-25-15-7-4-5-8-16(15)28-20(2,18(25)27)17(26)23-11-13-24(14-12-23)19-21-9-6-10-22-19/h4-10H,3,11-14H2,1-2H3
InChIKeyKWCYVGYWOSPMHZ-UHFFFAOYSA-N
XLogP1.33
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one
CID 75768350
4-ethyl-2-methyl-2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 75768416
4-ethyl-2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methyl-1,4-benzoxazin-3-one
CID 75768417
(2R)-4-butyl-2-methyl-2-(4-methylpiperazine-1-carbonyl)pyrido[3,2-b][1,4]oxazin-3-one
CID 95058499
N-butyl-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768303
2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 51264777
(2R)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 95102393
2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 75768244
5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9269238
4-ethyl-2-(4-ethylpiperazine-1-carbonyl)-2-methyl-1,4-benzothiazin-3-one
CID 75768019
N-[2-(benzimidazol-1-yl)ethyl]-4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768370
[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 41138717

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one (CID 75768443) is 4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one is CCN1C(=O)C(C)(C(=O)N2CCN(c3ncccn3)CC2)Oc2ccccc21.
What is the InChIKey of 4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one?
The InChIKey is KWCYVGYWOSPMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-3-25-15-7-4-5-8-16(15)28-20(2,18(25)27)17(26)23-11-13-24(14-12-23)19-21-9-6-10-22-19/h4-10H,3,11-14H2,1-2H3.
What are the key properties of 4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one?
4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one has a molecular weight of 381.44 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 75768443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).