5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione

C23H28ClN5O5 — CID 92746843

IUPAC5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione
SMILESCC[C@@H]1Oc2ccc(Cl)cc2N(CC(=O)N2CCN(c3c(C)n(C)c(=O)n(C)c3=O)CC2)C1=O
InChIInChI=1S/C23H28ClN5O5/c1-5-17-21(31)29(16-12-15(24)6-7-18(16)34-17)13-19(30)27-8-10-28(11-9-27)20-14(2)25(3)23(33)26(4)22(20)32/h6-7,12,17H,5,8-11,13H2,1-4H3/t17-/m0/s1
InChIKeyAHCJMSVOLXCEPW-KRWDZBQOSA-N
MW489.96 g/mol
LogP0.90
Rot. Bonds4

About 5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione

5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione (PubChem CID 92746843) has the molecular formula C23H28ClN5O5 and a molecular weight of 489.96 g/mol. Its IUPAC name is 5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione
PubChem CID92746843
Molecular FormulaC23H28ClN5O5
Molecular Weight489.96 g/mol
Exact Mass489.18
IUPAC Name5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione
SMILESCC[C@@H]1Oc2ccc(Cl)cc2N(CC(=O)N2CCN(c3c(C)n(C)c(=O)n(C)c3=O)CC2)C1=O
InChIInChI=1S/C23H28ClN5O5/c1-5-17-21(31)29(16-12-15(24)6-7-18(16)34-17)13-19(30)27-8-10-28(11-9-27)20-14(2)25(3)23(33)26(4)22(20)32/h6-7,12,17H,5,8-11,13H2,1-4H3/t17-/m0/s1
InChIKeyAHCJMSVOLXCEPW-KRWDZBQOSA-N
XLogP0.90
TPSA97.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 4992824
6-chloro-2-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 3526127
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 122176492
(2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 6964987
4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23410599
N-benzyl-2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3267583
4-(2-amino-2-methylpropyl)-6-chloro-2-ethyl-1,4-benzoxazin-3-one
CID 82143212
3,6-dimethyl-1-phenyl-5-(4-propanoylpiperazin-1-yl)pyrimidine-2,4-dione
CID 46324313
ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate
CID 3237915
6-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 6463766
5-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione
CID 46324246

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione (CID 92746843) is 5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione is CC[C@@H]1Oc2ccc(Cl)cc2N(CC(=O)N2CCN(c3c(C)n(C)c(=O)n(C)c3=O)CC2)C1=O.
What is the InChIKey of 5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione?
The InChIKey is AHCJMSVOLXCEPW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28ClN5O5/c1-5-17-21(31)29(16-12-15(24)6-7-18(16)34-17)13-19(30)27-8-10-28(11-9-27)20-14(2)25(3)23(33)26(4)22(20)32/h6-7,12,17H,5,8-11,13H2,1-4H3/t17-/m0/s1.
What are the key properties of 5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione?
5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione has a molecular weight of 489.96 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione is sourced from PubChem (CID 92746843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).