N-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(2-pyrimidin-2-ylphenyl)propanamide

C30H33BrN6O2 — CID 157232339

IUPACN-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(2-pyrimidin-2-ylphenyl)propanamide
SMILESCC(C)(C)C(=O)Nc1ccc(Br)cc1-c1ncccn1.CC(C)(C)C(=O)Nc1ccccc1-c1ncccn1
InChIInChI=1S/C15H16BrN3O.C15H17N3O/c1-15(2,3)14(20)19-12-6-5-10(16)9-11(12)13-17-7-4-8-18-13;1-15(2,3)14(19)18-12-8-5-4-7-11(12)13-16-9-6-10-17-13/h4-9H,1-3H3,(H,19,20);4-10H,1-3H3,(H,18,19)
InChIKeyAUFWLXGTCFEGRL-UHFFFAOYSA-N
MW589.54 g/mol
LogP7.02
Rot. Bonds4

About N-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(2-pyrimidin-2-ylphenyl)propanamide

N-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(2-pyrimidin-2-ylphenyl)propanamide (PubChem CID 157232339) has the molecular formula C30H33BrN6O2 and a molecular weight of 589.54 g/mol. Its IUPAC name is N-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(2-pyrimidin-2-ylphenyl)propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(2-pyrimidin-2-ylphenyl)propanamide
PubChem CID157232339
Molecular FormulaC30H33BrN6O2
Molecular Weight589.54 g/mol
Exact Mass588.18
IUPAC NameN-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(2-pyrimidin-2-ylphenyl)propanamide
SMILESCC(C)(C)C(=O)Nc1ccc(Br)cc1-c1ncccn1.CC(C)(C)C(=O)Nc1ccccc1-c1ncccn1
InChIInChI=1S/C15H16BrN3O.C15H17N3O/c1-15(2,3)14(20)19-12-6-5-10(16)9-11(12)13-17-7-4-8-18-13;1-15(2,3)14(19)18-12-8-5-4-7-11(12)13-16-9-6-10-17-13/h4-9H,1-3H3,(H,19,20);4-10H,1-3H3,(H,18,19)
InChIKeyAUFWLXGTCFEGRL-UHFFFAOYSA-N
XLogP7.02
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 470201
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CID 71461282
1-(4-Bromophenyl)-3-[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)phenyl]urea
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N-(2-bromo-6-methylphenyl)-4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
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CID 76318481
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CID 155295485
N-(4-Bromophenyl)-1-(pyrimidin-2-YL)piperidine-4-carboxamide
CID 16014607
N-(4-bromo-2-fluorophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 53102113
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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(2-pyrimidin-2-ylphenyl)propanamide?
The IUPAC name of N-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(2-pyrimidin-2-ylphenyl)propanamide (CID 157232339) is N-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(2-pyrimidin-2-ylphenyl)propanamide.
What is the SMILES notation for N-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(2-pyrimidin-2-ylphenyl)propanamide?
The canonical SMILES for N-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(2-pyrimidin-2-ylphenyl)propanamide is CC(C)(C)C(=O)Nc1ccc(Br)cc1-c1ncccn1.CC(C)(C)C(=O)Nc1ccccc1-c1ncccn1.
What is the InChIKey of N-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(2-pyrimidin-2-ylphenyl)propanamide?
The InChIKey is AUFWLXGTCFEGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O.C15H17N3O/c1-15(2,3)14(20)19-12-6-5-10(16)9-11(12)13-17-7-4-8-18-13;1-15(2,3)14(19)18-12-8-5-4-7-11(12)13-16-9-6-10-17-13/h4-9H,1-3H3,(H,19,20);4-10H,1-3H3,(H,18,19).
What are the key properties of N-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(2-pyrimidin-2-ylphenyl)propanamide?
N-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(2-pyrimidin-2-ylphenyl)propanamide has a molecular weight of 589.54 g/mol, XLogP of 7.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;2,2-dimethyl-N-(2-pyrimidin-2-ylphenyl)propanamide is sourced from PubChem (CID 157232339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).