2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C23H29N5O4 — CID 18204230

IUPAC2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)CC1
InChIInChI=1S/C23H29N5O4/c1-16-6-5-7-17(2)21(16)24-19(29)15-27-10-12-28(13-11-27)20(30)9-8-18-14-25(3)23(32)26(4)22(18)31/h5-9,14H,10-13,15H2,1-4H3,(H,24,29)/b9-8+
InChIKeyMKFPNRQKXDSUMK-CMDGGOBGSA-N
MW439.52 g/mol
LogP0.50
Rot. Bonds5

About 2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 18204230) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID18204230
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)CC1
InChIInChI=1S/C23H29N5O4/c1-16-6-5-7-17(2)21(16)24-19(29)15-27-10-12-28(13-11-27)20(30)9-8-18-14-25(3)23(32)26(4)22(18)31/h5-9,14H,10-13,15H2,1-4H3,(H,24,29)/b9-8+
InChIKeyMKFPNRQKXDSUMK-CMDGGOBGSA-N
XLogP0.50
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 154775298
N-(2,6-dimethylphenyl)-2-[4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 39761771
5-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42153101
2-[4-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39761944
2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 134025024
5-[(E)-3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 37279505
2-(4-butylpiperazin-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 11666629
N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-methylbutanoyl]piperazin-1-yl]acetamide
CID 30289764
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]acetamide
CID 17498739
2-(4-acetylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 8904334
3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1-carbonyl]benzamide
CID 46569274
N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]benzamide
CID 134006916

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 18204230) is 2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)CC1.
What is the InChIKey of 2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is MKFPNRQKXDSUMK-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-16-6-5-7-17(2)21(16)24-19(29)15-27-10-12-28(13-11-27)20(30)9-8-18-14-25(3)23(32)26(4)22(18)31/h5-9,14H,10-13,15H2,1-4H3,(H,24,29)/b9-8+.
What are the key properties of 2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 439.52 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 18204230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).