6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione

C21H27BrN4O2 — CID 89246983

IUPAC6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione
SMILESC=C(Nc1ccc(Br)cc1C(=C)N1C[C@H](C)C[C@H](C)C1)C1CC(=O)NC(=O)N1
InChIInChI=1S/C21H27BrN4O2/c1-12-7-13(2)11-26(10-12)15(4)17-8-16(22)5-6-18(17)23-14(3)19-9-20(27)25-21(28)24-19/h5-6,8,12-13,19,23H,3-4,7,9-11H2,1-2H3,(H2,24,25,27,28)/t12-,13+,19?
InChIKeyRRQDGKJFMGBKCZ-ZHZUQJFRSA-N
MW447.38 g/mol
LogP3.92
Rot. Bonds5

About 6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione

6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione (PubChem CID 89246983) has the molecular formula C21H27BrN4O2 and a molecular weight of 447.38 g/mol. Its IUPAC name is 6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione
PubChem CID89246983
Molecular FormulaC21H27BrN4O2
Molecular Weight447.38 g/mol
Exact Mass446.13
IUPAC Name6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione
SMILESC=C(Nc1ccc(Br)cc1C(=C)N1C[C@H](C)C[C@H](C)C1)C1CC(=O)NC(=O)N1
InChIInChI=1S/C21H27BrN4O2/c1-12-7-13(2)11-26(10-12)15(4)17-8-16(22)5-6-18(17)23-14(3)19-9-20(27)25-21(28)24-19/h5-6,8,12-13,19,23H,3-4,7,9-11H2,1-2H3,(H2,24,25,27,28)/t12-,13+,19?
InChIKeyRRQDGKJFMGBKCZ-ZHZUQJFRSA-N
XLogP3.92
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea
CID 143735211
N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide
CID 69170809
N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide
CID 143735234
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 62074012
N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide
CID 143735227
1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea
CID 69231648
(3S,5S)-N-(4-bromo-2-methylphenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 51945173
4-[2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]-4-methoxyanilino]-N,N-dimethylpent-4-enamide
CID 89247082
N-[2-[4-bromo-2-[(5R)-3,5-dimethylpiperidine-1-carbonyl]anilino]prop-2-enyl]pyridine-3-carboxamide
CID 143735206
2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide
CID 69231662
4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one
CID 89246976
4-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]anilino]-N-methyl-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]pent-4-enamide
CID 89247092

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione (CID 89246983) is 6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione is C=C(Nc1ccc(Br)cc1C(=C)N1C[C@H](C)C[C@H](C)C1)C1CC(=O)NC(=O)N1.
What is the InChIKey of 6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione?
The InChIKey is RRQDGKJFMGBKCZ-ZHZUQJFRSA-N. The full InChI is InChI=1S/C21H27BrN4O2/c1-12-7-13(2)11-26(10-12)15(4)17-8-16(22)5-6-18(17)23-14(3)19-9-20(27)25-21(28)24-19/h5-6,8,12-13,19,23H,3-4,7,9-11H2,1-2H3,(H2,24,25,27,28)/t12-,13+,19?.
What are the key properties of 6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione?
6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione has a molecular weight of 447.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 89246983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).