1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione

C22H27N5O5 — CID 92728826

IUPAC1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCC[C@@H](C(=O)N1CCN(c2cc(=O)n(C)c(=O)n2C)CC1)N1C(=O)COc2ccccc21
InChIInChI=1S/C22H27N5O5/c1-4-15(27-16-7-5-6-8-17(16)32-14-20(27)29)21(30)26-11-9-25(10-12-26)18-13-19(28)24(3)22(31)23(18)2/h5-8,13,15H,4,9-12,14H2,1-3H3/t15-/m0/s1
InChIKeyZYLJZSSZRKBSIX-HNNXBMFYSA-N
MW441.49 g/mol
LogP-0.06
Rot. Bonds4

About 1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione

1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 92728826) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione
PubChem CID92728826
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCC[C@@H](C(=O)N1CCN(c2cc(=O)n(C)c(=O)n2C)CC1)N1C(=O)COc2ccccc21
InChIInChI=1S/C22H27N5O5/c1-4-15(27-16-7-5-6-8-17(16)32-14-20(27)29)21(30)26-11-9-25(10-12-26)18-13-19(28)24(3)22(31)23(18)2/h5-8,13,15H,4,9-12,14H2,1-3H3/t15-/m0/s1
InChIKeyZYLJZSSZRKBSIX-HNNXBMFYSA-N
XLogP-0.06
TPSA97.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 92728826) is 1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione is CC[C@@H](C(=O)N1CCN(c2cc(=O)n(C)c(=O)n2C)CC1)N1C(=O)COc2ccccc21.
What is the InChIKey of 1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is ZYLJZSSZRKBSIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-4-15(27-16-7-5-6-8-17(16)32-14-20(27)29)21(30)26-11-9-25(10-12-26)18-13-19(28)24(3)22(31)23(18)2/h5-8,13,15H,4,9-12,14H2,1-3H3/t15-/m0/s1.
What are the key properties of 1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 441.49 g/mol, XLogP of -0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 92728826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).