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

C19H21N5O3 — CID 39068799

IUPAC6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one
SMILESCc1ccc2c(c1)N(CC(=O)N1CCN(c3ncccn3)CC1)CC(=O)O2
InChIInChI=1S/C19H21N5O3/c1-14-3-4-16-15(11-14)24(13-18(26)27-16)12-17(25)22-7-9-23(10-8-22)19-20-5-2-6-21-19/h2-6,11H,7-10,12-13H2,1H3
InChIKeyUYVQWKCCGSJHSJ-UHFFFAOYSA-N
MW367.41 g/mol
LogP0.86
Rot. Bonds3

About 6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one

6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one (PubChem CID 39068799) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one
PubChem CID39068799
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one
SMILESCc1ccc2c(c1)N(CC(=O)N1CCN(c3ncccn3)CC1)CC(=O)O2
InChIInChI=1S/C19H21N5O3/c1-14-3-4-16-15(11-14)24(13-18(26)27-16)12-17(25)22-7-9-23(10-8-22)19-20-5-2-6-21-19/h2-6,11H,7-10,12-13H2,1H3
InChIKeyUYVQWKCCGSJHSJ-UHFFFAOYSA-N
XLogP0.86
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one with MolForge

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Related Compounds

6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one
CID 39068797
6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068899
6-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzoxazin-2-one
CID 39068926
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one
CID 39068783
1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid
CID 39068831
7-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzoxazin-2-one
CID 39069249
6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068946
2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 39059207
N-cyclooctyl-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39061409
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate
CID 39068993
N-(2,3-dimethylphenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059067

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one?
The IUPAC name of 6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one (CID 39068799) is 6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one.
What is the SMILES notation for 6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one?
The canonical SMILES for 6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one is Cc1ccc2c(c1)N(CC(=O)N1CCN(c3ncccn3)CC1)CC(=O)O2.
What is the InChIKey of 6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one?
The InChIKey is UYVQWKCCGSJHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-14-3-4-16-15(11-14)24(13-18(26)27-16)12-17(25)22-7-9-23(10-8-22)19-20-5-2-6-21-19/h2-6,11H,7-10,12-13H2,1H3.
What are the key properties of 6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one?
6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one has a molecular weight of 367.41 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one is sourced from PubChem (CID 39068799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).