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

C21H25N5O5 — CID 92728823

IUPAC1,3-dimethyl-6-[4-[(2R)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESC[C@H](C(=O)N1CCN(c2cc(=O)n(C)c(=O)n2C)CC1)N1C(=O)COc2ccccc21
InChIInChI=1S/C21H25N5O5/c1-14(26-15-6-4-5-7-16(15)31-13-19(26)28)20(29)25-10-8-24(9-11-25)17-12-18(27)23(3)21(30)22(17)2/h4-7,12,14H,8-11,13H2,1-3H3/t14-/m1/s1
InChIKeyNMHROMJQLTUINR-CQSZACIVSA-N
MW427.46 g/mol
LogP-0.45
Rot. Bonds3

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

1,3-dimethyl-6-[4-[(2R)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 92728823) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 1,3-dimethyl-6-[4-[(2R)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[4-[(2R)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]pyrimidine-2,4-dione
PubChem CID92728823
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name1,3-dimethyl-6-[4-[(2R)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESC[C@H](C(=O)N1CCN(c2cc(=O)n(C)c(=O)n2C)CC1)N1C(=O)COc2ccccc21
InChIInChI=1S/C21H25N5O5/c1-14(26-15-6-4-5-7-16(15)31-13-19(26)28)20(29)25-10-8-24(9-11-25)17-12-18(27)23(3)21(30)22(17)2/h4-7,12,14H,8-11,13H2,1-3H3/t14-/m1/s1
InChIKeyNMHROMJQLTUINR-CQSZACIVSA-N
XLogP-0.45
TPSA97.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-dimethyl-6-[4-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)butanoyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 92728826
6-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 46381761
(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[(2S)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]propanehydrazide
CID 40963421
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 93070873
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 23409730
2-[11-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]-6H-benzo[c][1,5]benzoxazepin-2-yl]-2-methylpropanoic acid
CID 54586253
6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 53107462
6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 42846446
4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 86926548
2-fluoro-2-(3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 81297577
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 23409757
1,3-dimethyl-6-[4-(pyridine-3-carbonyl)piperazin-1-yl]pyrimidine-2,4-dione
CID 53107470

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[4-[(2R)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[4-[(2R)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 92728823) is 1,3-dimethyl-6-[4-[(2R)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[4-[(2R)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[4-[(2R)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]pyrimidine-2,4-dione is C[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-[(2R)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is NMHROMJQLTUINR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-14(26-15-6-4-5-7-16(15)31-13-19(26)28)20(29)25-10-8-24(9-11-25)17-12-18(27)23(3)21(30)22(17)2/h4-7,12,14H,8-11,13H2,1-3H3/t14-/m1/s1.
What are the key properties of 1,3-dimethyl-6-[4-[(2R)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[4-[(2R)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 427.46 g/mol, XLogP of -0.45, 3 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-[(2R)-2-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 92728823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).