2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one

C20H23N5O3 — CID 51264777

IUPAC2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(CCC(=O)N2CCN(c3ncccn3)CC2)C1=O
InChIInChI=1S/C20H23N5O3/c1-15-19(27)25(16-5-2-3-6-17(16)28-15)10-7-18(26)23-11-13-24(14-12-23)20-21-8-4-9-22-20/h2-6,8-9,15H,7,10-14H2,1H3
InChIKeyUWRYTEQHEDRDFN-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.33
Rot. Bonds4

About 2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one

2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one (PubChem CID 51264777) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
PubChem CID51264777
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(CCC(=O)N2CCN(c3ncccn3)CC2)C1=O
InChIInChI=1S/C20H23N5O3/c1-15-19(27)25(16-5-2-3-6-17(16)28-15)10-7-18(26)23-11-13-24(14-12-23)20-21-8-4-9-22-20/h2-6,8-9,15H,7,10-14H2,1H3
InChIKeyUWRYTEQHEDRDFN-UHFFFAOYSA-N
XLogP1.33
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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

Analyze 2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 51264814
(2R)-4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 27007130
2-methyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one;hydrochloride
CID 119402579
4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 119375541
(2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 52507586
4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid
CID 119239827
4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 119637918
(2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 25346949
4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 120656811
4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 119380222
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 17477968
2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 18131937

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one (CID 51264777) is 2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one is CC1Oc2ccccc2N(CCC(=O)N2CCN(c3ncccn3)CC2)C1=O.
What is the InChIKey of 2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one?
The InChIKey is UWRYTEQHEDRDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-15-19(27)25(16-5-2-3-6-17(16)28-15)10-7-18(26)23-11-13-24(14-12-23)20-21-8-4-9-22-20/h2-6,8-9,15H,7,10-14H2,1H3.
What are the key properties of 2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one?
2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one has a molecular weight of 381.44 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 51264777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).